Structure of PDB 5pb6 Chain C Binding Site BS02

Receptor Information
>5pb6 Chain C (length=249) 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
YLTGIVSWGGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID9RV
InChIInChI=1S/C22H23N5O2/c1-2-3-7-21(28)24-12-15-5-4-6-17(10-15)27-22(29)18(14-25-27)20-11-16-13-23-9-8-19(16)26-20/h4-6,8-11,13-14,26,29H,2-3,7,12H2,1H3,(H,24,28)
InChIKeyQHVJCCLHYRIBOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCC(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O
ACDLabs 12.01n3(c(c(c2cc1cnccc1n2)cn3)O)c4cc(CNC(CCCC)=O)ccc4
CACTVS 3.385CCCCC(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
FormulaC22 H23 N5 O2
NameN-({3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-1-yl]phenyl}methyl)pentanamide
ChEMBL
DrugBank
ZINC
PDB chain5pb6 Chain C 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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PDB5pb6 Crystal Structure of a Factor VIIa complex
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H253 C254 S399 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		H41 C42 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:5pb6, PDBe:5pb6, PDBj:5pb6
PDBsum5pb6
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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