Structure of PDB 4z0k Chain A Binding Site BS01

Receptor Information
>4z0k 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 ID4LN
InChIInChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1
InChIKeyGHULVZIKWFGNRE-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
ACDLabs 12.01O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5
OpenEye OEToolkits 1.9.2Cc1ccc(c2n1nc3c2CC(CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
OpenEye OEToolkits 1.9.2Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
CACTVS 3.385Cc1ccc(O)c2n1nc3CC[C](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
FormulaC22 H22 N6 O2
NameN-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000263620462
PDB chain4z0k 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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PDB4z0k Rapid development of two factor IXa inhibitors from hit to lead.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		Y99 F174 S190 C191 Q192 W215 G216 E219 C220
Binding residue
(residue number reindexed from 1)		Y86 F162 S180 C181 Q182 W205 G206 E208 C209
Annotation score1
Binding affinityMOAD: Ki=0.462uM
PDBbind-CN: -logKd/Ki=6.34,Ki=0.462uM
BindingDB: IC50=507nM
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
View graph for
Biological Process
External links
PDB RCSB:4z0k, PDBe:4z0k, PDBj:4z0k
PDBsum4z0k
PubMed25937013
UniProtP00740|FA9_HUMAN Coagulation factor IX (Gene Name=F9)

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