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Structure of PDB 6f9r Chain A Binding Site BS03

Receptor Information >6f9r Chain A (length=607) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS ANLPLAKRQQYNALLSQMSRIYSTAKVCLTATCWSLDPDLTNILASSRSY AMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYN SPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLL GDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTS LELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTM DQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPE HLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGR TPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFV SFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQ EVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPL PDNYPEG

Ligand information Ligand ID D0W InChI InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1 InChIKey ZQIWHIVXBQEYTN-WDSOQIARSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.6 CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O CACTVS 3.385 CC(=O)N[C@@H](CC(O)=O)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O OpenEye OEToolkits 2.0.6 CC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O CACTVS 3.385 CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O Formula C25 H33 N3 O10 Name Sampatrilat-Asp ChEMBL CHEMBL4462603 DrugBank ZINC PDB chain 6f9r Chain A Residue 710 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6f9r Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity. Resolution 1.85 Å Binding residue (original residue number in PDB) Q259 H331 A332 S333 A334 H361 E362 H365 Y369 E389 D393 K489 H491 Y498 Y501 F505 Binding residue (residue number reindexed from 1) Q256 H328 A329 S330 A331 H358 E359 H362 Y366 E386 D390 K486 H488 Y495 Y498 F502 Annotation score 1 Binding affinity MOAD: Ki=10.6uM PDBbind-CN: -logKd/Ki=4.97,Ki=10.6uM BindingDB: Ki=7400nM

Enzymatic activity Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501 Catalytic site (residue number reindexed from 1) H328 A329 H358 E359 H362 E386 H488 Y498 Enzyme Commision number 3.4.15.1: peptidyl-dipeptidase A.

Gene Ontology Molecular Function GO:0008237 metallopeptidase activity GO:0008241 peptidyl-dipeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0016020	membrane

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