Structure of PDB 5pb4 Chain C Binding Site BS01

Receptor Information
>5pb4 Chain C (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLT
GIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID9RS
InChIInChI=1S/C25H22N6O2/c1-16-23(22-13-18-15-26-11-10-21(18)29-22)24(32)31(30-16)20-9-5-6-17(12-20)14-27-25(33)28-19-7-3-2-4-8-19/h2-13,15,29,32H,14H2,1H3,(H2,27,28,33)
InChIKeyNMKKTNKAENJFOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c(n(n1)c2cccc(c2)CNC(=O)Nc3ccccc3)O)c4cc5cnccc5[nH]4
ACDLabs 12.01n3(c(c(c2cc1cnccc1n2)c(C)n3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
CACTVS 3.385Cc1nn(c(O)c1c2[nH]c3ccncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
FormulaC25 H22 N6 O2
NameN-({3-[5-hydroxy-3-methyl-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
ChEMBL
DrugBank
ZINC
PDB chain5pb4 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5pb4 Crystal Structure of a Factor VIIa complex
Resolution2.43 Å
Binding residue
(original residue number in PDB)		H253 C254 D256 K257 G297 S399 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		H41 C42 D44 K45 G85 S180 C181 K182 S185 S204 W205
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:5pb4, PDBe:5pb4, PDBj:5pb4
PDBsum5pb4
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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