Structure of PDB 6x5j Chain A Binding Site BS01

Receptor Information
>6x5j 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
LNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPL
VDRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLT
GIISWGEECAMKGKYGIYTKVSRYVNWIKEKTKL
Ligand information
Ligand ID6NH
InChIInChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
InChIKeyCKSIVONWCYACAP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)c4O
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)nc([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N
CACTVS 3.341NC(=N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc4
FormulaC17 H14 N6 O
Name2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
ChEMBLCHEMBL204997
DrugBankDB07207
ZINCZINC000016052038
PDB chain6x5j Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6x5j Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Resolution2.513 Å
Binding residue
(original residue number in PDB)		C41 H56 D194 S195 C196 Q197 S200 W220 G221
Binding residue
(residue number reindexed from 1)		C26 H41 D179 S180 C181 Q182 S185 W205 G206
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H56 D104 Q197 G198 D199 S200 G201
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6x5j, PDBe:6x5j, PDBj:6x5j
PDBsum6x5j
PubMed32527459
UniProtP00740|FA9_HUMAN Coagulation factor IX (Gene Name=F9)

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