Structure of PDB 6h5x Chain A Binding Site BS03

Receptor Information
>6h5x Chain A (length=608) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGQFSADEAGAQLFAQSYQSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQQFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSQMSRIYSTAKVCLPATCWSLDPDLTNILASSRSY
AMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRSWYN
SPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPAHLL
GDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWQATHMFRVAEEFFTS
LELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTRVTM
DQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVSTPE
HLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVFSGR
TPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIRYFV
SFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLRAGSSRPWQ
EVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWHPPL
PDNYPEGI
Ligand information
Ligand IDFT8
InChIInChI=1S/C19H24N2O4S2/c22-17(15(26)11-12-5-2-1-3-6-12)20-13-9-10-27-16-8-4-7-14(19(24)25)21(16)18(13)23/h1-3,5-6,13-16,26H,4,7-11H2,(H,20,22)(H,24,25)/t13-,14-,15-,16-/m0/s1
InChIKeyLVRLSYPNFFBYCZ-VGWMRTNUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH]1CCC[CH]2SCC[CH](NC(=O)[CH](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NC2CCSC3CCCC(N3C2=O)C(=O)O)S
CACTVS 3.385OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C@@H](S)Cc3ccccc3)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)N[C@H]2CCS[C@H]3CCC[C@H](N3C2=O)C(=O)O)S
FormulaC19 H24 N2 O4 S2
NameOmapatrilat
ChEMBLCHEMBL289556
DrugBankDB00886
ZINCZINC000003809801
PDB chain6h5x Chain A Residue 709 [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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PDB6h5x Molecular Basis for Multiple Omapatrilat Binding Sites within the ACE C-Domain: Implications for Drug Design.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 S333 E362 H365 F435 K489 H491 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q256 H328 A329 S330 E359 H362 F432 K486 H488 Y495 Y498
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.82,Ki=0.015nM
BindingDB: Ki=0.015000nM,IC50=0.100000nM
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6h5x, PDBe:6h5x, PDBj:6h5x
PDBsum6h5x
PubMed30372620
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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