Structure of PDB 4zae Chain A Binding Site BS01

Receptor Information
>4zae Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKIT
VVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLV
LNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGASALVLQYLRVPL
VDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLT
GIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKL
Ligand information
Ligand ID4M1
InChIInChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
InChIKeyKSIMBQNDIBGKTO-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2[nH]c(nc2cc1C)[CH](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)[C@@H](CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)C(CNC(=O)c3c(cc(cc3Cl)n4cnnc4)Cl)c5ccccc5
CACTVS 3.385Cc1cc2[nH]c(nc2cc1C)[C@@H](CNC(=O)c3c(Cl)cc(cc3Cl)n4cnnc4)c5ccccc5
ACDLabs 12.01c1ccc(cc1)C(c3nc2cc(c(cc2n3)C)C)CNC(c4c(cc(cc4Cl)n5cnnc5)Cl)=O
FormulaC26 H22 Cl2 N6 O
Name2,6-dichloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
ChEMBLCHEMBL3627864
DrugBank
ZINCZINC000230520774
PDB chain4zae Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zae Development of a novel class of potent and selective FIXa inhibitors.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Y99 R143 F174 S190 C191 Q192 W215 G216 C220
Binding residue
(residue number reindexed from 1)		Y86 R132 F162 S180 C181 Q182 W205 G206 C209
Annotation score1
Binding affinityMOAD: Ki=3.6nM
PDBbind-CN: -logKd/Ki=8.44,Ki=3.6nM
BindingDB: Ki=3.6nM,IC50=3.64nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D89 Q182 G183 D184 S185 G186
Enzyme Commision number 3.4.21.22: coagulation factor IXa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:4zae, PDBe:4zae, PDBj:4zae
PDBsum4zae
PubMed25978966
UniProtP00740|FA9_HUMAN Coagulation factor IX (Gene Name=F9)

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