Structure of PDB 5paj Chain B Binding Site BS01

Receptor Information
>5paj Chain B (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 ID7XJ
InChIInChI=1S/C17H16N4O/c18-16-15-7-6-14(10-13(15)8-9-19-16)21-17(22)20-11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,18,19)(H2,20,21,22)
InChIKeyHFHRTXJNMUTIEE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)Nc2ccc3c(c2)ccnc3N
CACTVS 3.385Nc1nccc2cc(NC(=O)NCc3ccccc3)ccc12
FormulaC17 H16 N4 O
Name1-(1-azanylisoquinolin-6-yl)-3-(phenylmethyl)urea
ChEMBL
DrugBank
ZINC
PDB chain5paj Chain B Residue 501 [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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PDB5paj Crystal Structure of a Factor VIIa complex
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H253 D398 S399 K401 S404 V422 S423 W424 G425 G427
Binding residue
(residue number reindexed from 1)		H41 D182 S183 K185 S188 V206 S207 W208 G209 G211
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 K185 G186 D187 S188 G189
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:5paj, PDBe:5paj, PDBj:5paj
PDBsum5paj
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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