Structure of PDB 4bxk Chain A Binding Site BS01

Receptor Information
>4bxk 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 ID1IU
InChIInChI=1S/C19H29N8O5P/c1-11(18(29)22-12(2)17(21)28)10-33(31,32)16(8-13-6-4-3-5-7-13)23-19(30)14(20)9-15-24-26-27-25-15/h3-7,11-12,14,16H,8-10,20H2,1-2H3,(H2,21,28)(H,22,29)(H,23,30)(H,31,32)(H,24,25,26,27)/t11-,12+,14-,16-/m1/s1
InChIKeyRAFOALGGQUIRNB-FAXLKDOZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H](CP(=O)([C@H](Cc1ccccc1)NC(=O)[C@@H](Cc2[nH]nnn2)N)O)C(=O)N[C@@H](C)C(=O)N
CACTVS 3.385C[CH](C[P](O)(=O)[CH](Cc1ccccc1)NC(=O)[CH](N)Cc2[nH]nnn2)C(=O)N[CH](C)C(N)=O
CACTVS 3.385C[C@H](C[P](O)(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](N)Cc2[nH]nnn2)C(=O)N[C@@H](C)C(N)=O
OpenEye OEToolkits 1.9.2CC(CP(=O)(C(Cc1ccccc1)NC(=O)C(Cc2[nH]nnn2)N)O)C(=O)NC(C)C(=O)N
ACDLabs 12.01O=C(N)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)C(N)Cc1nnnn1)Cc2ccccc2)C
FormulaC19 H29 N8 O5 P
Name[3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid
ChEMBL
DrugBank
ZINCZINC000098207974
PDB chain4bxk Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bxk Fragment-Based Design for the Development of N-Domain Selective Angiotensin-1 Converting Enzyme Inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q259 H331 A332 S333 A334 H361 E362 H365 Y369 H388 E389 K489 F490 H491 T496 Y498 Y501
Binding residue
(residue number reindexed from 1)		Q256 H328 A329 S330 A331 H358 E359 H362 Y366 H385 E386 K486 F487 H488 T493 Y495 Y498
Annotation score1
Binding affinityMOAD: Ki=11.21nM
PDBbind-CN: -logKd/Ki=7.95,Ki=11.21nM
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
View graph for
Cellular Component
External links
PDB RCSB:4bxk, PDBe:4bxk, PDBj:4bxk
PDBsum4bxk
PubMed24015848
UniProtP12821|ACE_HUMAN Angiotensin-converting enzyme (Gene Name=ACE)

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