Structure of PDB 5pay Chain C Binding Site BS02

Receptor Information
>5pay Chain C (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID7ZY
InChIInChI=1S/C24H20N6O2/c31-23-20(22-12-17-14-25-10-9-21(17)29-22)15-27-30(23)19-8-4-5-16(11-19)13-26-24(32)28-18-6-2-1-3-7-18/h1-12,14-15,29,31H,13H2,(H2,26,28,32)
InChIKeyYWSHOZUTPIGEGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1n(ncc1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O
FormulaC24 H20 N6 O2
Name1-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylurea
ChEMBL
DrugBank
ZINC
PDB chain5pay Chain C Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5pay Crystal Structure of a Factor VIIa complex
Resolution1.66 Å
Binding residue
(original residue number in PDB)		L237 H253 C254 D256 K257 G297 S399 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		L25 H41 C42 D44 K45 G85 S183 C184 K185 S188 S207 W208
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
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:5pay, PDBe:5pay, PDBj:5pay
PDBsum5pay
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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