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 IDD0W
InChIInChI=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
InChIKeyZQIWHIVXBQEYTN-WDSOQIARSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O
CACTVS 3.385CC(=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 2.0.6CC(=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 3.385CC(=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
FormulaC25 H33 N3 O10
NameSampatrilat-Asp
ChEMBLCHEMBL4462603
DrugBank
ZINC
PDB chain6f9r Chain A Residue 710 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6f9r Crystal structures of sampatrilat and sampatrilat-Asp in complex with human ACE - a molecular basis for domain selectivity.
Resolution1.85 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 score1
Binding affinityMOAD: 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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6f9r, PDBe:6f9r, PDBj:6f9r
PDBsum6f9r
PubMed29476645
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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