CataAI/PoseX · Datasets at Hugging Face

7FDX_4I1

CCCCCCCCCCC/C=C\CCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FDX_4I1/7FDX_4I1_protein.pdb

posex_set/posex_cross_docking_set/7FDX_4I1/7FDX_4I1_ligand_start_conf.sdf

7V17_OQO

Cc1nc(N)ccc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V17_OQO/7V17_OQO_protein.pdb

posex_set/posex_cross_docking_set/7V17_OQO/7V17_OQO_ligand_start_conf.sdf

7U3H_9QU

O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1

GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV

posex_set/posex_cross_docking_set/7U3H_9QU/7U3H_9QU_protein.pdb

posex_set/posex_cross_docking_set/7U3H_9QU/7U3H_9QU_ligand_start_conf.sdf

7GZZ_A1ALS

CC(C)[C@H](Nc1ncnc2[nH]ccc12)C1=[SH]CCC1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7GZZ_A1ALS/7GZZ_A1ALS_protein.pdb

posex_set/posex_cross_docking_set/7GZZ_A1ALS/7GZZ_A1ALS_ligand_start_conf.sdf

8BXC_2V9

C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O

MHHHHHHSSGVDLGTENLYFQSMDPTQFEERHLKFLQQLGKGNFGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNMAG

posex_set/posex_cross_docking_set/8BXC_2V9/8BXC_2V9_protein.pdb

posex_set/posex_cross_docking_set/8BXC_2V9/8BXC_2V9_ligand_start_conf.sdf

7RXO_7TW

O=C(O)c1cc([N+](=O)[O-])ccc1NCCc1c[nH]c2ccccc12

MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

posex_set/posex_cross_docking_set/7RXO_7TW/7RXO_7TW_protein.pdb

posex_set/posex_cross_docking_set/7RXO_7TW/7RXO_7TW_ligand_start_conf.sdf

7B2U_X77

CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7B2U_X77/7B2U_X77_protein.pdb

posex_set/posex_cross_docking_set/7B2U_X77/7B2U_X77_ligand_start_conf.sdf

7B8K_SWT

Cc1ccc(Sc2ccc3n[nH]c(=O)n3n2)cc1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7B8K_SWT/7B8K_SWT_protein.pdb

posex_set/posex_cross_docking_set/7B8K_SWT/7B8K_SWT_ligand_start_conf.sdf

5SIS_JIC

Cn1ncc(C(=O)NC2CC2)c1C(=O)Nc1ccn2cc(-c3ccccc3)nc2c1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SIS_JIC/5SIS_JIC_protein.pdb

posex_set/posex_cross_docking_set/5SIS_JIC/5SIS_JIC_ligand_start_conf.sdf

8BOM_QTX

Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C

GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG

posex_set/posex_cross_docking_set/8BOM_QTX/8BOM_QTX_protein.pdb

posex_set/posex_cross_docking_set/8BOM_QTX/8BOM_QTX_ligand_start_conf.sdf

7HG0_TU6

Cc1cc(N2CCCCC2)nc(CO)n1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG0_TU6/7HG0_TU6_protein.pdb

posex_set/posex_cross_docking_set/7HG0_TU6/7HG0_TU6_ligand_start_conf.sdf

7FW3_IUT

Cn1c(-c2ccccc2)c([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc21

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FW3_IUT/7FW3_IUT_protein.pdb

posex_set/posex_cross_docking_set/7FW3_IUT/7FW3_IUT_ligand_start_conf.sdf

7U3H_L6U

CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](NC(=O)CNCc1ccc(OC)cc1OC)c1cccs1

GSGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV

posex_set/posex_cross_docking_set/7U3H_L6U/7U3H_L6U_protein.pdb

posex_set/posex_cross_docking_set/7U3H_L6U/7U3H_L6U_ligand_start_conf.sdf

7VHZ_KQO

COc1ccc(C2(C(=O)N3C[C@H](F)C[C@@H]3C(=O)Nc3ccc4[nH]ncc4n3)CCCCC2)cc1

GPSLGYCCGRKLEFSPQTLCCYGKQLCTIPRDATYYSYQNRYHFCEKCFNEIQGESVSLGDDPSQPQTTINKEQFSKRKNDTLDPELFVECTECGRKMHQICVLHHEIIWPAGFVCDGCLKKSARTRKENKFSAKRLPSTRLGTFLENRVNDFLRRQNHPESGEVTVRVVHASDKTVEVKPGMKARFVDSGEMAESFPYRTKALFAFEEIDGVDLCFFGMHVQEYGSDCPPPNQRRVYISYLDSVHFFRPKCLRTAVYHEILIGYLEYVKKLGYTTGHIWACPPSEGDDYIFHCHPPDQKIPKPKRLQEWFKKMLDKAVSERIVHDYKDIFKQATEDRLTSAKELPYFEGDFWPNVLEESIKESGGSGSQKLYATMEKHKEVFFVIRLIAGPAANSLPPIVDPDPLIPCDLMDGRDAFLTLARDKHLEFSSLRRAQWSTMCMLVELHTQSQDRF

posex_set/posex_cross_docking_set/7VHZ_KQO/7VHZ_KQO_protein.pdb

posex_set/posex_cross_docking_set/7VHZ_KQO/7VHZ_KQO_ligand_start_conf.sdf

7Q8Y_9IS

COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1

SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK

posex_set/posex_cross_docking_set/7Q8Y_9IS/7Q8Y_9IS_protein.pdb

posex_set/posex_cross_docking_set/7Q8Y_9IS/7Q8Y_9IS_ligand_start_conf.sdf

7H02_A1AK6

CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)S(=O)(=O)CCC2

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H02_A1AK6/7H02_A1AK6_protein.pdb

posex_set/posex_cross_docking_set/7H02_A1AK6/7H02_A1AK6_ligand_start_conf.sdf

7B98_UR4

COCC(=O)Nc1nc(-c2ccccc2)cs1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7B98_UR4/7B98_UR4_protein.pdb

posex_set/posex_cross_docking_set/7B98_UR4/7B98_UR4_ligand_start_conf.sdf

9CE4_ZXH

C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)CC2)COC[C@@H]1O

PFVEDWDLVQTLGEGAYGEVQLAVNRVTEEAVAVKIVDMKRAVDCPENIKKEICILKMLNHENVIKFYGHRREGNIQYLFMELASGGSLFDRIEPDIGMPEPDAQRFFHQLMAGVVYLHGIGITHRDIKPHNLLLDERDNLKIADYSLATVFRYNNRERLLNKMCGTLPYVAPELLKRREFHAEPVDVWSCGIVLTAMLAGELPWDQPSDSCQEYSDWKEKKTYLNPWKKIDSAPLALLHKILVENPSARITIPDIKKDRWYNKPLKK

posex_set/posex_cross_docking_set/9CE4_ZXH/9CE4_ZXH_protein.pdb

posex_set/posex_cross_docking_set/9CE4_ZXH/9CE4_ZXH_ligand_start_conf.sdf

8I6A_5CU

O=C(O)c1c[nH]c(=O)[nH]c1=O

MHHHHHHGMASMTARPLSELVERGWAAALEPVADQVAHMGQFLRAEIAAGRRYLPAGSNVLRAFTFPFDNVRVLIVGQDPYPTPGHAVGLSFSVAPDVRPWPRSLANIFDEYTADLGYPLPSNGDLTPWAQRGVLLLNRVLTVRPSNPASHRGKGWEAVTECAIRALAARAAPLVAILWGRDASTLKPMLAAGNCVAIESPHPSPLSASRGFFGSRPFSRANELLVGMGAEPIDWRLP

posex_set/posex_cross_docking_set/8I6A_5CU/8I6A_5CU_protein.pdb

posex_set/posex_cross_docking_set/8I6A_5CU/8I6A_5CU_ligand_start_conf.sdf

8GFD_UM9

CC(=O)N[C@H]1[C@H](OCC(C)(C)C(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O

MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS

posex_set/posex_cross_docking_set/8GFD_UM9/8GFD_UM9_protein.pdb

posex_set/posex_cross_docking_set/8GFD_UM9/8GFD_UM9_ligand_start_conf.sdf

7FVZ_IUT

Cn1c(-c2ccccc2)c([C@H]2CC[C@@H](C(=O)O)CC2)c2ccccc21

GSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA

posex_set/posex_cross_docking_set/7FVZ_IUT/7FVZ_IUT_protein.pdb

posex_set/posex_cross_docking_set/7FVZ_IUT/7FVZ_IUT_ligand_start_conf.sdf

7LE6_NF7

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](O)CO)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE6_NF7/7LE6_NF7_protein.pdb

posex_set/posex_cross_docking_set/7LE6_NF7/7LE6_NF7_ligand_start_conf.sdf

7H00_A1AK4

CNC(=O)c1cccc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)c1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H00_A1AK4/7H00_A1AK4_protein.pdb

posex_set/posex_cross_docking_set/7H00_A1AK4/7H00_A1AK4_ligand_start_conf.sdf

7ZDY_XYP

O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O

MELYRDPSQPIEVRVRDLLSRMTLEEKVAQLGSVWGYELIDERGKFSREKAKELLKNGIGQITRPGGSTNLEPQEAAELVNEIQRFLVEETRLGIPAMIHEECLTGYMGLGGTNFPQAIAMASTWDPDLIEKMTTAVREDMRKIGAHQGLAPVLDVARDPRWGRTEETFGESPYLVARMGVSYVKGLQGEDIKKGVVATVKHFAGYSASEGGKNWAPTNIPEREFKEVFLFPFEAAVKEANVLSVMNSYSEIDGVPCAANRKLLTDILRKDWGFEGIVVSDYFAVKVLEDYHRIARDKSEAARLALEAGIDVELPKTECYQYLKDLVEKGIISEALIDEAVTRVLRLKFMLGLFENPYVEVEKAKIESHRDIALEIARKSIILLKNDGILPLQKNKKVALIGPNAGEVRNLLGDYMYLAHIRALLDNIDDVFGNPQIPRENYERLKKSIEEHMKSIPSVLDAFKEEGIEFEYAKGCEVTGEDRSGFEEAIEIAKKSDVAIVVVGDKSGLTLDCTTGESRDMANLKLPGVQEELVLEVAKTGKPVVLVLITGRPYSLKNVVDKVNAILQVWLPGEAGGRAIVDIIYGKVNPSGKLPISFPRSAGQIPVFHYVKPSGGRSHWHGDYVDESTKPLFPFGHGLSYTKFEYSNLRIEPKEVPPAGEVVIKVDVENIGDRDGDEVVQLYIGREFASVTRPVKELKGFKRVSLKAKEKKTVVFRLHMDVLAYYNRDMKLVVEPGEFKVMVGSSSEDIRLTGSFSVVGEKREVVGMRKFFTEACEEAAALEENLYFQGAHHHHHHHHHH

posex_set/posex_cross_docking_set/7ZDY_XYP/7ZDY_XYP_protein.pdb

posex_set/posex_cross_docking_set/7ZDY_XYP/7ZDY_XYP_ligand_start_conf.sdf

8V6Z_YIB

FC(F)(F)Oc1ccc(-c2onc3ccc(-c4nnn[nH]4)cc23)cc1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V6Z_YIB/8V6Z_YIB_protein.pdb

posex_set/posex_cross_docking_set/8V6Z_YIB/8V6Z_YIB_ligand_start_conf.sdf

7FBF_6NA

CCCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FBF_6NA/7FBF_6NA_protein.pdb

posex_set/posex_cross_docking_set/7FBF_6NA/7FBF_6NA_ligand_start_conf.sdf

5SFB_WP3

CN(C)C(=O)c1cnn(C)c1C(=O)Nc1ccn2cc(-c3cccc(F)c3)nc2n1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SFB_WP3/5SFB_WP3_protein.pdb

posex_set/posex_cross_docking_set/5SFB_WP3/5SFB_WP3_ligand_start_conf.sdf

8J5H_CTN

Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1

STSDRLKAVEQNLYDVGPRDSGGREGPGHYIAISGNTAAGKTTLIETLAGSLRAAGADAVGVSERVFHHRYLKLMFSASADFAFPIQLSFMLERHLLLLDNLVRRGRTMVMERSHLDDAMFVREHVASGAITAAQQRAYTEVSGELNARIPNPDLIVLMNPEPELSLERLARAEAEGSRPREFPSDAAKRAWVHRWYDLYQELHDDYRRRAVDGDLRGTELLELDAAASPEEKIATVTARARSLVVG

posex_set/posex_cross_docking_set/8J5H_CTN/8J5H_CTN_protein.pdb

posex_set/posex_cross_docking_set/8J5H_CTN/8J5H_CTN_ligand_start_conf.sdf

7GBY_L4N

Cc1ccncc1NC(=O)[C@@H]1CCC2(CC2)C1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GBY_L4N/7GBY_L4N_protein.pdb

posex_set/posex_cross_docking_set/7GBY_L4N/7GBY_L4N_ligand_start_conf.sdf

8B5G_8M6

CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1

GSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/8B5G_8M6/8B5G_8M6_protein.pdb

posex_set/posex_cross_docking_set/8B5G_8M6/8B5G_8M6_ligand_start_conf.sdf

7NGJ_UAZ

COc1ccc(NC(=O)N2CCC(C)CC2)cc1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGJ_UAZ/7NGJ_UAZ_protein.pdb

posex_set/posex_cross_docking_set/7NGJ_UAZ/7NGJ_UAZ_ligand_start_conf.sdf

7FEU_2AN

O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FEU_2AN/7FEU_2AN_protein.pdb

posex_set/posex_cross_docking_set/7FEU_2AN/7FEU_2AN_ligand_start_conf.sdf

7RGX_5EI

CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1cccc([N+](=O)[O-])c1

MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

posex_set/posex_cross_docking_set/7RGX_5EI/7RGX_5EI_protein.pdb

posex_set/posex_cross_docking_set/7RGX_5EI/7RGX_5EI_ligand_start_conf.sdf

8V70_YHS

Cc1cc(C)cc(-c2onc3ccc(-c4nnn[nH]4)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V70_YHS/8V70_YHS_protein.pdb

posex_set/posex_cross_docking_set/8V70_YHS/8V70_YHS_ligand_start_conf.sdf

8QDG_6D6

NCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

SHVGRGAFSDVYEPAEDTFLLLDALEAAAAELAGVEICLEVGSGSGVVSAFLASMIGPQALYMCTDINPEAAACTLETARCNKVHIQPVITDLVKGLLPRLTEKVDLLVFNPPYVVTPPQEVGSHGIEAAWAGGRNGREVMDRFFPLVPDLLSPRGLFYLVTIKENNPEEILKIMKTKGLQGTTALSRQAGQETLSVLKFTKS|MGKLLTHNLLSSHVRGVGSRGFPLRLQATEVRICPVEFNPNFVARMIPKVEWSAFLEAADNLRLIQVPKGPVEGYEENEEFLRTMHHLLLEVEVIEGTLQCPESGRMFPISRGIPNMLLSEEETES

posex_set/posex_cross_docking_set/8QDG_6D6/8QDG_6D6_protein.pdb

posex_set/posex_cross_docking_set/8QDG_6D6/8QDG_6D6_ligand_start_conf.sdf

7V16_OTL

Cn1cncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V16_OTL/7V16_OTL_protein.pdb

posex_set/posex_cross_docking_set/7V16_OTL/7V16_OTL_ligand_start_conf.sdf

7NGM_UAW

CC1CCN(C(=O)Nc2ccc(O)cc2)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGM_UAW/7NGM_UAW_protein.pdb

posex_set/posex_cross_docking_set/7NGM_UAW/7NGM_UAW_ligand_start_conf.sdf

7S85_8FI

O=C(O)c1cc(C(F)(F)F)ccc1NCCc1[nH]nc2ccccc12

MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

posex_set/posex_cross_docking_set/7S85_8FI/7S85_8FI_protein.pdb

posex_set/posex_cross_docking_set/7S85_8FI/7S85_8FI_ligand_start_conf.sdf

7LE6_K20

CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE6_K20/7LE6_K20_protein.pdb

posex_set/posex_cross_docking_set/7LE6_K20/7LE6_K20_ligand_start_conf.sdf

7GCE_L5I

Cc1ccncc1NC(=O)[C@H](C)CC1CC1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GCE_L5I/7GCE_L5I_protein.pdb

posex_set/posex_cross_docking_set/7GCE_L5I/7GCE_L5I_ligand_start_conf.sdf

7GZV_A1AK7

CNC(=O)Cn1cc(-c2cc3c(N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C)ncnc3[nH]2)cn1

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7GZV_A1AK7/7GZV_A1AK7_protein.pdb

posex_set/posex_cross_docking_set/7GZV_A1AK7/7GZV_A1AK7_ligand_start_conf.sdf

7V15_OR0

Nc1ccc(-c2cnn([C@H](CC3CC3)c3ccc(-c4c(-n5cnnn5)ccc(Cl)c4F)c[n+]3[O-])c2)c(F)n1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V15_OR0/7V15_OR0_protein.pdb

posex_set/posex_cross_docking_set/7V15_OR0/7V15_OR0_ligand_start_conf.sdf

7NEO_R4X

O=C(Nc1cncc2ccccc12)[C@@H]1CN(S(=O)(=O)N2CCC2)Cc2ccc(Cl)cc21

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7NEO_R4X/7NEO_R4X_protein.pdb

posex_set/posex_cross_docking_set/7NEO_R4X/7NEO_R4X_ligand_start_conf.sdf

7NGJ_UAW

CC1CCN(C(=O)Nc2ccc(O)cc2)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGJ_UAW/7NGJ_UAW_protein.pdb

posex_set/posex_cross_docking_set/7NGJ_UAW/7NGJ_UAW_ligand_start_conf.sdf

7Q8Z_9IS

COc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1

SMSGGGEQPDILSVGILVKERWKVLRKIGGGGFGEIYDALDMLTRENVALKVESAQQPKQVLKMEVAVLKKLQGKDHVCRFIGCGRNDRFNYVVMQLQGRNLADLRRSQSRGTFTISTTLRLGRQILESIESIHSVGFLHRDIKPSNFAMGRFPSTCRKCYMLDFGLARQFTNSCGDVRPPRAVAGFRGTVRYASINAHRNREMGRHDDLWSLFYMLVEFVVGQLPWRKIKDKEQVGSIKERYDHRLMLKHLPPEFSIFLDHISSLDYFTKPDYQLLTSVFDNSIKTFGVIESDPFDWEK

posex_set/posex_cross_docking_set/7Q8Z_9IS/7Q8Z_9IS_protein.pdb

posex_set/posex_cross_docking_set/7Q8Z_9IS/7Q8Z_9IS_ligand_start_conf.sdf

7VS1_O6O

O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)cccc12

GSHMQDPEQLKHCNGILKELLSSKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7VS1_O6O/7VS1_O6O_protein.pdb

posex_set/posex_cross_docking_set/7VS1_O6O/7VS1_O6O_ligand_start_conf.sdf

7RH0_57I

CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccccc1[N+](=O)[O-]

MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

posex_set/posex_cross_docking_set/7RH0_57I/7RH0_57I_protein.pdb

posex_set/posex_cross_docking_set/7RH0_57I/7RH0_57I_ligand_start_conf.sdf

7LDZ_DJR

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LDZ_DJR/7LDZ_DJR_protein.pdb

posex_set/posex_cross_docking_set/7LDZ_DJR/7LDZ_DJR_ligand_start_conf.sdf

7FJT_SFG

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O

MTLGDLWKRRLNNCTKEEFFAYRRTGILETERDKARELLRKGETNMGLAVSRGTAKLAWLEERGYVNLKGEVVDLGCGRGGWSYYAASRPAVMGVKAYTIGGKGHEAPKMVTSLGWNLIKFRAGMDVFTMQPHRADTVMCDIGESSPDAAIEGERTRKVILLMEQWKNRNPSASCVFKVLAPYRPEVIEALHRFQLQWGGGLVRTPFSRNSTHEMYYSTAISGNIVNSVNVQSRKLLARFGDQRGPIRVPEMDLGVGTRHHHHHH

posex_set/posex_cross_docking_set/7FJT_SFG/7FJT_SFG_protein.pdb

posex_set/posex_cross_docking_set/7FJT_SFG/7FJT_SFG_ligand_start_conf.sdf

5SJV_KHU

CC(=O)Nc1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SJV_KHU/5SJV_KHU_protein.pdb

posex_set/posex_cross_docking_set/5SJV_KHU/5SJV_KHU_ligand_start_conf.sdf

8RRQ_QR7

Cc1nn2cc1CN(C)CCOCCNC(=O)c1cn(C)c3ccc(cc13)Nc1nccc-2n1

GPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVN

posex_set/posex_cross_docking_set/8RRQ_QR7/8RRQ_QR7_protein.pdb

posex_set/posex_cross_docking_set/8RRQ_QR7/8RRQ_QR7_ligand_start_conf.sdf

7F10_0ER

COC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)cccc1O

MGSSHHHHHHSSGLVPRGSHMPAPAEVQAATLEKFIQGWAGWTPDGFLANWSEDCTQKTLPFSSGVPLRTRADTEKLFPVLMSLMSNFTLDIHNVVHDAPQGKAVIYALTKADTPFGPYRNEHAIFLWFNEIGDRVQKIEEMFDAVVIQEFLPKLDKYVADNKMQLGAKFS

posex_set/posex_cross_docking_set/7F10_0ER/7F10_0ER_protein.pdb

posex_set/posex_cross_docking_set/7F10_0ER/7F10_0ER_ligand_start_conf.sdf

7LE4_K2E

CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE4_K2E/7LE4_K2E_protein.pdb

posex_set/posex_cross_docking_set/7LE4_K2E/7LE4_K2E_ligand_start_conf.sdf

7RWF_80E

COC(=O)c1ccc(NCCc2c[nH]c3ccccc23)c(C(=O)O)c1

FMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL

posex_set/posex_cross_docking_set/7RWF_80E/7RWF_80E_protein.pdb

posex_set/posex_cross_docking_set/7RWF_80E/7RWF_80E_ligand_start_conf.sdf

8PQF_9VV

CC(=O)N[C@@](C)(c1ccc(F)cc1)c1cnc(N2CCN(c3ncnn4cc(-c5cnn(C)c5)cc34)CC2)nc1

GSMPMYEVQWKVVEESNGNNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYKVAPEDLYKDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDIKNDSNYVDKGNARLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISESTNH

posex_set/posex_cross_docking_set/8PQF_9VV/8PQF_9VV_protein.pdb

posex_set/posex_cross_docking_set/8PQF_9VV/8PQF_9VV_ligand_start_conf.sdf

7XVV_G39

CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O

GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV

posex_set/posex_cross_docking_set/7XVV_G39/7XVV_G39_protein.pdb

posex_set/posex_cross_docking_set/7XVV_G39/7XVV_G39_ligand_start_conf.sdf

7V14_OTL

Cn1cncc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V14_OTL/7V14_OTL_protein.pdb

posex_set/posex_cross_docking_set/7V14_OTL/7V14_OTL_ligand_start_conf.sdf

5SB2_1IF

Nc1ccc(C#Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1

PGAVGDGPPRVDFPRSRLRFKEKLGEGQFGEVHLCEVDSPQDLVSLDFPLNVRKGHPLLVAVKILRPDATKNARNDFLKEVKIMSRLKDPNIIRLLGVCVQDDPLCMITDYMENGDLNQFLSAHQLEDKAAEGAPGDPTISYPMLLHVAAQIASGMRYLATLNFVHRDLATRNCLVGENFTIKIADFGMSRNLYAGDYYRVQGRAVLPIRWMAWECILMGKFTTASDVWAFGVTLWEVLMLCRAQPFGQLTDEQVIENAGEFFRDQGRQVYLSRPPACPQGLYELMLRCWSRESEQRPPFSQLHRFLAEDALNTVHHHHHH

posex_set/posex_cross_docking_set/5SB2_1IF/5SB2_1IF_protein.pdb

posex_set/posex_cross_docking_set/5SB2_1IF/5SB2_1IF_ligand_start_conf.sdf

7EGO_2AN

O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7EGO_2AN/7EGO_2AN_protein.pdb

posex_set/posex_cross_docking_set/7EGO_2AN/7EGO_2AN_ligand_start_conf.sdf

7UU0_8M6

CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4cccnc4C)n(Cc4ccco4)c(=O)c23)C1

MHHHHHHSSGVDLGTENLYFQSMGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7UU0_8M6/7UU0_8M6_protein.pdb

posex_set/posex_cross_docking_set/7UU0_8M6/7UU0_8M6_ligand_start_conf.sdf

7HG1_VZP

CC(C)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG1_VZP/7HG1_VZP_protein.pdb

posex_set/posex_cross_docking_set/7HG1_VZP/7HG1_VZP_ligand_start_conf.sdf

7BC9_GQM

COc1ccc(-c2cc[nH]n2)c(O)c1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7BC9_GQM/7BC9_GQM_protein.pdb

posex_set/posex_cross_docking_set/7BC9_GQM/7BC9_GQM_ligand_start_conf.sdf

7OF8_A1LVC

CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1

GPKVGRLIYTAGGYFRQSLSYLEAYNPSNGSWLRLADLQVPRSGLAGCVVGGLLYAVGGRNNSPDGNTDSSALDCYNPMTNQWSPCASMSVPRNRIGVGVIDGHIYAVGGSHGCIHHSSVERYEPERDEWHLVAPMLTRRIGVGVAVLNRLLYAVGGFDGTNRLNSAECYYPERNEWRMITPMNTIRSGAGVCVLHNCIYAAGGYDGQDQLNSVERYDVETETWTFVAPMRHHRSALGITVHQGKIYVLGGYDGHTFLDSVECYDPDSDTWSEVTRMTSGRSGVGVAVTMEPCRKQIDQQNCTC

posex_set/posex_cross_docking_set/7OF8_A1LVC/7OF8_A1LVC_protein.pdb

posex_set/posex_cross_docking_set/7OF8_A1LVC/7OF8_A1LVC_ligand_start_conf.sdf

7HG8_ZQD

Cc1cc([C@@H]2CCCN2S(C)(=O)=O)no1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG8_ZQD/7HG8_ZQD_protein.pdb

posex_set/posex_cross_docking_set/7HG8_ZQD/7HG8_ZQD_ligand_start_conf.sdf

7FTI_YTU

O=c1cc(C(F)(F)F)[nH]c2nc(NCc3ccc(-c4ccccc4)cc3)nn12

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF

posex_set/posex_cross_docking_set/7FTI_YTU/7FTI_YTU_protein.pdb

posex_set/posex_cross_docking_set/7FTI_YTU/7FTI_YTU_ligand_start_conf.sdf

7LDZ_XUY

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LDZ_XUY/7LDZ_XUY_protein.pdb

posex_set/posex_cross_docking_set/7LDZ_XUY/7LDZ_XUY_ligand_start_conf.sdf

7Q5O_37T

Cn1cnc2c1c(=O)[nH]c(=O)n2C

ALSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMP

posex_set/posex_cross_docking_set/7Q5O_37T/7Q5O_37T_protein.pdb

posex_set/posex_cross_docking_set/7Q5O_37T/7Q5O_37T_ligand_start_conf.sdf

8GFD_ZHE

CC(=O)N[C@H]1[C@H](OCC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O

MGSSHHHHHHSSGLVPRGSHMQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLAKEFDTQETLPIYAYILERKNNFKKHYFIMPYYDNIKDYNKTRQALILAIARQESRFIPTAISVSYALGMMQFMPFLANHIGEKELKIPNFDQDFMFKPEIAYYFGNYHLNYLESRLKSPLFVAYAYNGGIGFTNRMLARNDMFKTGKFEPFLSMELVPYQESRIYGKKVLANYIVYRHLLNDSIKISDIFENLIQNKANDLNKS

posex_set/posex_cross_docking_set/8GFD_ZHE/8GFD_ZHE_protein.pdb

posex_set/posex_cross_docking_set/8GFD_ZHE/8GFD_ZHE_ligand_start_conf.sdf

7GL3_R8X

COCCN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GL3_R8X/7GL3_R8X_protein.pdb

posex_set/posex_cross_docking_set/7GL3_R8X/7GL3_R8X_ligand_start_conf.sdf

8PT0_AN2

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](N)(=O)O)[C@@H](O)[C@H]1O

GSASMAAAAAAGAGPEMVRGQVFDVGPRYTNLSYIGEGAYGMVCSAYDNVNKVRVAIKKISPFEHQTYCQRTLREIKILLRFRHENIIGINDIIRAPTIEQMKDVYIVQDLMETDLYKLLKTQHLSNDHICYFLYQILRGLKYIHSANVLHRDLKPSNLLLNTTCDLKICDFGLARVADPDHDHTGFLTEYVATRWYRAPEIMLNSKGYTKSIDIWSVGCILAEMLSNRPIFPGKHYLDQLNHILGILGSPSQEDLNCIINLKARNYLLSLPHKNKVPWNRLFPNADSKALDLLDKMLTFNPHKRIEVEQALAHPYLEQYYDPSDEPIAEAPFKFDMELDDLPKEKLKELIFEETARFQPGYRS

posex_set/posex_cross_docking_set/8PT0_AN2/8PT0_AN2_protein.pdb

posex_set/posex_cross_docking_set/8PT0_AN2/8PT0_AN2_ligand_start_conf.sdf

9GBE_AWJ

Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2N2NC=CN2)c1

GMQMELQSPEYKLSKLRTSTIMTDYNPNYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPLQVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILMELMAGRDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRASYYRKGGCAMLPVKWMPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEYGPLVEEEEKV

posex_set/posex_cross_docking_set/9GBE_AWJ/9GBE_AWJ_protein.pdb

posex_set/posex_cross_docking_set/9GBE_AWJ/9GBE_AWJ_ligand_start_conf.sdf

7GLF_X77

CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ

posex_set/posex_cross_docking_set/7GLF_X77/7GLF_X77_protein.pdb

posex_set/posex_cross_docking_set/7GLF_X77/7GLF_X77_ligand_start_conf.sdf

7NGM_UAT

CC1CCN(C(=O)NCc2ccccc2)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGM_UAT/7NGM_UAT_protein.pdb

posex_set/posex_cross_docking_set/7NGM_UAT/7NGM_UAT_ligand_start_conf.sdf

8BI2_A1H2W

Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H]4CCCC[C@H]4N)n(C)n3)n2)c1

MDTEVYESPYADPEEIRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDVVNHHHHHH

posex_set/posex_cross_docking_set/8BI2_A1H2W/8BI2_A1H2W_protein.pdb

posex_set/posex_cross_docking_set/8BI2_A1H2W/8BI2_A1H2W_ligand_start_conf.sdf

7LE6_DJR

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE6_DJR/7LE6_DJR_protein.pdb

posex_set/posex_cross_docking_set/7LE6_DJR/7LE6_DJR_ligand_start_conf.sdf

7XFA_5A4

CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(F)cc1[N+](=O)[O-]

MGSSHHHHHHSSGETVRFQGHMGAPAGPLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI

posex_set/posex_cross_docking_set/7XFA_5A4/7XFA_5A4_protein.pdb

posex_set/posex_cross_docking_set/7XFA_5A4/7XFA_5A4_ligand_start_conf.sdf

7FBF_4I1

CCCCCCCCCCC/C=C\CCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FBF_4I1/7FBF_4I1_protein.pdb

posex_set/posex_cross_docking_set/7FBF_4I1/7FBF_4I1_ligand_start_conf.sdf

5SGW_KHU

CC(=O)Nc1cccc(-n2ccc(=O)c(-c3ccnn3-c3ccccc3F)n2)c1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SGW_KHU/5SGW_KHU_protein.pdb

posex_set/posex_cross_docking_set/5SGW_KHU/5SGW_KHU_ligand_start_conf.sdf

8V6W_YIG

c1ccc(Oc2ccc(-c3onc4ccc(-c5nnn[nH]5)cc34)cc2)cc1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V6W_YIG/8V6W_YIG_protein.pdb

posex_set/posex_cross_docking_set/8V6W_YIG/8V6W_YIG_ligand_start_conf.sdf

7LDY_065

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2c(c1)OCO2

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LDY_065/7LDY_065_protein.pdb

posex_set/posex_cross_docking_set/7LDY_065/7LDY_065_ligand_start_conf.sdf

7FCX_ELA

CCCCCCCC/C=C/CCCCCCCC(=O)O

MVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA

posex_set/posex_cross_docking_set/7FCX_ELA/7FCX_ELA_protein.pdb

posex_set/posex_cross_docking_set/7FCX_ELA/7FCX_ELA_ligand_start_conf.sdf

8QTG_A1IEW

C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1

HMPKQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEPTPHDHIKVTQEQYELYCEMGSTFQLCKICAENDKDVKIEPCGHLMCTSCLTAWQESDGQGCPFCRCEIKGTEPIIVDPFD

posex_set/posex_cross_docking_set/8QTG_A1IEW/8QTG_A1IEW_protein.pdb

posex_set/posex_cross_docking_set/8QTG_A1IEW/8QTG_A1IEW_ligand_start_conf.sdf

7XVU_ZMR

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)N

GSLVPRGSPSRSEFTEWRFPKSTCPGRSLQKMLQLNPHRHATAGSQAATIPNREPFISCSQDECRLFTLDHDVSTPGAYDGITWEDRSKRRRLVSFPLGSELTLDNMKVHLSGWSGTACHDGKEWTYATVNGPDNSAVMRLKYGDQIRGSFPSYANNILRTQESECVCIDGKCYIIVIDGPAGGTATPKVLVTREGEVTSEIIVTGRNKMGEECSCLATNRTWIECLCRDNAFSAKRPIIRIDTVAGTARGYLMCSDTYLDTPRPADGSITGSCETDGTSGGGGVKGAFALSRTTEATTERFYVRTVSSSARSGAVFYKTTDDPTESNNPLTLIGTAVGGAIPMWYSFSFEIPGKVCDQTCIGLEMGLTMGHQLWTSNSVAVYCVIGDNLDWDSTTDVVPADIV

posex_set/posex_cross_docking_set/7XVU_ZMR/7XVU_ZMR_protein.pdb

posex_set/posex_cross_docking_set/7XVU_ZMR/7XVU_ZMR_ligand_start_conf.sdf

9C1R_W3W

C[C@@H](c1cccc(-c2cnc[nH]2)c1)n1cc(-c2cc(F)cc(F)c2)c(=O)[nH]c1=O

MQNTVHIDLSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDNDGKKIHCAVKSLNRITDIGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADFGLARNMYDKEYYSVHNKTGAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHHHHHH

posex_set/posex_cross_docking_set/9C1R_W3W/9C1R_W3W_protein.pdb

posex_set/posex_cross_docking_set/9C1R_W3W/9C1R_W3W_ligand_start_conf.sdf

7H02_A1ALQ

Cn1ncc(-c2cc3c(N[C@H](c4ccc5c(n4)OCCO5)C(C)(C)C)ncnc3[nH]2)c1C#N

GEVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLE

posex_set/posex_cross_docking_set/7H02_A1ALQ/7H02_A1ALQ_protein.pdb

posex_set/posex_cross_docking_set/7H02_A1ALQ/7H02_A1ALQ_ligand_start_conf.sdf

8OGX_VON

O=C(O)[C@H]1CN[C@H](O)[C@@H](O)[C@H]1O

MAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPVAGTPEDGFIARPEYYGMLLFAQAGAGQLLGAKLTDNSAAPLLTAYALRGTDGRTRIALFNKNLDADVEVAISGVASPSGTVLRLEAPRADDTTDVTFGGAPVGASGSWSPLVQEYVPGHSGQFVLHMRKASGALLEFA

posex_set/posex_cross_docking_set/8OGX_VON/8OGX_VON_protein.pdb

posex_set/posex_cross_docking_set/8OGX_VON/8OGX_VON_ligand_start_conf.sdf

7HG7_UWS

Cc1cc(Cn2nc(C)ccc2=O)on1

GMPHAFKPGDLVFAKMKGYPHWPARIDDIADGAVKPPPNKYPIFFFGTHETAFLGPKDLFPYDKSKDKYGKPNKRKGFNEGLWEIQNNPHASYS

posex_set/posex_cross_docking_set/7HG7_UWS/7HG7_UWS_protein.pdb

posex_set/posex_cross_docking_set/7HG7_UWS/7HG7_UWS_ligand_start_conf.sdf

5SFE_KI8

COc1ccccc1N1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)CC1

GSSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEETATWISSPSVAQKAAASED

posex_set/posex_cross_docking_set/5SFE_KI8/5SFE_KI8_protein.pdb

posex_set/posex_cross_docking_set/5SFE_KI8/5SFE_KI8_ligand_start_conf.sdf

7LE6_XUY

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE6_XUY/7LE6_XUY_protein.pdb

posex_set/posex_cross_docking_set/7LE6_XUY/7LE6_XUY_ligand_start_conf.sdf

8V71_YHS

Cc1cc(C)cc(-c2onc3ccc(-c4nnn[nH]4)cc23)c1

GSFTSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQGGSGGEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN

posex_set/posex_cross_docking_set/8V71_YHS/8V71_YHS_protein.pdb

posex_set/posex_cross_docking_set/8V71_YHS/8V71_YHS_ligand_start_conf.sdf

7V11_OSX

Cc1ncsc1-c1cnn([C@H](CC2CC2)c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V11_OSX/7V11_OSX_protein.pdb

posex_set/posex_cross_docking_set/7V11_OSX/7V11_OSX_ligand_start_conf.sdf

7NGX_UAK

CC1CCN(C(=O)N[C@H](C)c2ccccc2)CC1

MTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR

posex_set/posex_cross_docking_set/7NGX_UAK/7NGX_UAK_protein.pdb

posex_set/posex_cross_docking_set/7NGX_UAK/7NGX_UAK_ligand_start_conf.sdf

7FUB_YUF

Cc1ccc(-c2cc(C(=O)O)c3c(c2)ncn3-c2ccccc2)c(Cl)c1

GASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDKKHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTYFLQCLRTEKLENYFIPEFNLFSSNLIDKRSKEFLTKQIEYERNNEFPVFDEF

posex_set/posex_cross_docking_set/7FUB_YUF/7FUB_YUF_protein.pdb

posex_set/posex_cross_docking_set/7FUB_YUF/7FUB_YUF_ligand_start_conf.sdf

7B98_T9Q

COCC(=O)NCc1ccccc1

ETGSAQQLNEDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHDSHKASKTPLKGCPVHLVDSCPWPHCNPSCPTGTKHHHHHH

posex_set/posex_cross_docking_set/7B98_T9Q/7B98_T9Q_protein.pdb

posex_set/posex_cross_docking_set/7B98_T9Q/7B98_T9Q_ligand_start_conf.sdf

7LE5_XUY

CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc2ncsc2c1

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

posex_set/posex_cross_docking_set/7LE5_XUY/7LE5_XUY_protein.pdb

posex_set/posex_cross_docking_set/7LE5_XUY/7LE5_XUY_ligand_start_conf.sdf

8QQY_QRR

CNc1ncc2cc(-c3ccccc3Cl)c(=O)n(CCCCN)c2n1

GDPNQAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKTSSGKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLSRVLEDDPEATYTTSGGKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPSTSG

posex_set/posex_cross_docking_set/8QQY_QRR/8QQY_QRR_protein.pdb

posex_set/posex_cross_docking_set/8QQY_QRR/8QQY_QRR_ligand_start_conf.sdf

8HUT_X77

CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1

GLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSAGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIM

posex_set/posex_cross_docking_set/8HUT_X77/8HUT_X77_protein.pdb

posex_set/posex_cross_docking_set/8HUT_X77/8HUT_X77_ligand_start_conf.sdf

7V11_ORU

[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V11_ORU/7V11_ORU_protein.pdb

posex_set/posex_cross_docking_set/7V11_ORU/7V11_ORU_ligand_start_conf.sdf

7V0Z_ORU

[O-][n+]1cc(-c2c(-n3cnnn3)ccc(Cl)c2F)ccc1[C@@H](CC1CC1)n1cc(-c2cncs2)cn1

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV

posex_set/posex_cross_docking_set/7V0Z_ORU/7V0Z_ORU_protein.pdb

posex_set/posex_cross_docking_set/7V0Z_ORU/7V0Z_ORU_ligand_start_conf.sdf

7VRQ_LDR

O=c1[nH]c2ccccc2c2ccccc12

GSHMQDPEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYEYNPPDHDVVAMARKLQDVFEFRYAKMPD

posex_set/posex_cross_docking_set/7VRQ_LDR/7VRQ_LDR_protein.pdb

posex_set/posex_cross_docking_set/7VRQ_LDR/7VRQ_LDR_ligand_start_conf.sdf