Structure of PDB 6h5w Chain A Binding Site BS04

Receptor Information
>6h5w Chain A (length=586) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIA
QHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKIL
LDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKA
GRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQE
LQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDL
VVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKS
MLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQ
YFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGS
DEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLR
LKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQ
AAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSA
SAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNS
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 chain6h5w Chain A Residue 711 [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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PDB6h5w Molecular Basis for Multiple Omapatrilat Binding Sites within the ACE C-Domain: Implications for Drug Design.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		D121 E123 R124 W220 M223 E403 R522
Binding residue
(residue number reindexed from 1)		D82 E84 R85 W181 M184 E364 R483
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.80,Ki=0.016nM
BindingDB: Ki=0.015000nM,IC50=0.100000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H353 A354 H383 E384 H387 E411 H513 Y523
Catalytic site (residue number reindexed from 1) H314 A315 H344 E345 H348 E372 H474 Y484
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
View graph for
Cellular Component
External links
PDB RCSB:6h5w, PDBe:6h5w, PDBj:6h5w
PDBsum6h5w
PubMed30372620
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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