Structure of PDB 4bzs Chain B Binding Site BS02

Receptor Information
>4bzs Chain B (length=610) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPGLQPGNFSADEAGAQLFAQSYNSSAEQVLFQSVAASWAHDTNITAEN
ARRQEEAALLSQEFAEAWGQKAKELYEPIWQNFTDPQLRRIIGAVRTLGS
ANLPLAKRQQYNALLSNMSRIYSTAKVCLPNKTATCWSLDPDLTNILASS
RSYAMLLFAWEGWHNAAGIPLKPLYEDFTALSNEAYKQDGFTDTGAYWRS
WYNSPTFEDDLEHLYQQLEPLYLNLHAFVRRALHRRYGDRYINLRGPIPA
HLLGDMWAQSWENIYDMVVPFPDKPNLDVTSTMLQQGWNATHMFRVAEEF
FTSLELSPMPPEFWEGSMLEKPADGREVVCHASAWDFYNRKDFRIKQCTR
VTMDQLSTVHHEMGHIQYYLQYKDLPVSLRRGANPGFHEAIGDVLALSVS
TPEHLHKIGLLDRVTNDTESDINYLLKMALEKIAFLPFGYLVDQWRWGVF
SGRTPPSRYNFDWWYLRTKYQGICPPVTRNETHFDAGAKFHVPNVTPYIR
YFVSFVLQFQFHEALCKEAGYEGPLHQCDIYRSTKAGAKLRKVLQAGSSR
PWQEVLKDMVGLDALDAQPLLKYFQLVTQWLQEQNQQNGEVLGWPEYQWH
PPLPDNYPEG
Ligand information
Ligand IDK26
InChIInChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKeyZFRNBYWFOLDQKG-FDMHNHSTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C
FormulaC25 H34 N3 O8 P
NameN-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID
ChEMBLCHEMBL1233799
DrugBank
ZINCZINC000058661173
PDB chain4bzs Chain B Residue 1001 [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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PDB4bzs Interkingdom Pharmacology of Angiotensin-I Converting Enzyme Inhibitor Phosphonates Produced by Actinomycetes
Resolution2.1 Å
Binding residue
(original residue number in PDB)		S333 A334 W335 D336 Y338 H361 E362 H365 Y369 H388 E389 F490 Y501
Binding residue
(residue number reindexed from 1)		S333 A334 W335 D336 Y338 H361 E362 H365 Y369 H388 E389 F490 Y501
Annotation score1
Binding affinityMOAD: Ki=75nM
BindingDB: Ki=11nM,IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) H331 A332 H361 E362 H365 E389 H491 Y501
Catalytic site (residue number reindexed from 1) H331 A332 H361 E362 H365 E389 H491 Y501
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bzs, PDBe:4bzs, PDBj:4bzs
PDBsum4bzs
PubMed24900839
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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