Structure of PDB 6x5l Chain A Binding Site BS01

Receptor Information
>6x5l Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVEGVKITV
VAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINKYNHDIALLELDEPLVL
NSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPLV
DRATCLRSTKFTIYNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLTG
IISWGEECAMKGKYGIYTKVSRYVNWIKEKTKL
Ligand information
Ligand IDUQG
InChIInChI=1S/C18H17N5O/c1-11-2-4-12(5-3-11)15-16(24)18(22-10-21-15)23-14-8-6-13(7-9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23)
InChIKeyFQSMNGLHSXWGEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(cc1)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N
CACTVS 3.385Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O
ACDLabs 12.01n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(cc3)/C(N)=N
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3)C(=N)N)O
FormulaC18 H17 N5 O
Name4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide
ChEMBLCHEMBL4636716
DrugBank
ZINC
PDB chain6x5l Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6x5l Discovery of hydroxy pyrimidine Factor IXa inhibitors.
Resolution2.246 Å
Binding residue
(original residue number in PDB)		H56 K100 D194 S195 C196 Q197 S200 W220 G221 E223 C224
Binding residue
(residue number reindexed from 1)		H41 K84 D178 S179 C180 Q181 S184 W204 G205 E207 C208
Annotation score1
Binding affinityMOAD: ic50=44nM
BindingDB: IC50=44nM
Enzymatic activity
Catalytic site (original residue number in PDB) H56 D104 Q197 G198 D199 S200
Catalytic site (residue number reindexed from 1) H41 D88 Q181 G182 D183 S184
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:6x5l, PDBe:6x5l, PDBj:6x5l
PDBsum6x5l
PubMed32527459
UniProtP00740|FA9_HUMAN Coagulation factor IX (Gene Name=F9)

[Back to BioLiP]