Structure of PDB 5pan Chain B Binding Site BS02

Receptor Information
>5pan Chain B (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 ID7Z4
InChIInChI=1S/C26H20N6O4/c33-23-21-12-19(10-9-17(21)14-27-23)30-24(34)22-15-29-32(25(22)35)20-8-4-5-16(11-20)13-28-26(36)31-18-6-2-1-3-7-18/h1-12,14-15,35H,13H2,(H,30,34)(H2,28,31,36)
InChIKeyUBLPJURRUDREKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)C(=O)Nc4ccc5c(c4)C(=O)N=C5)O
CACTVS 3.385Oc1n(ncc1C(=O)Nc2ccc3C=NC(=O)c3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
ACDLabs 12.01n3(c(c(C(=O)Nc2cc1C(=O)N=Cc1cc2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
FormulaC26 H20 N6 O4
Name5-hydroxy-N-(1-oxo-1H-isoindol-6-yl)-1-(3-{[(phenylcarbamoyl)amino]methyl}phenyl)-1H-pyrazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5pan Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5pan Crystal Structure of a Factor VIIa complex
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H253 C254 D256 G297 S399 C400 K401 S404 W424 G425 G427 C428
Binding residue
(residue number reindexed from 1)		H41 C42 D44 G85 S180 C181 K182 S185 W205 G206 G208 C209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H253 D302 K401 G402 D403 S404 G405
Catalytic site (residue number reindexed from 1) H41 D90 K182 G183 D184 S185 G186
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:5pan, PDBe:5pan, PDBj:5pan
PDBsum5pan
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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