Structure of PDB 5pb3 Chain C Binding Site BS01

Receptor Information
>5pb3 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 ID9S1
InChIInChI=1S/C24H21N7O2/c25-22-10-9-19-21(30-22)12-20(29-19)18-14-27-31(23(18)32)17-8-4-5-15(11-17)13-26-24(33)28-16-6-2-1-3-7-16/h1-12,14,29,32H,13H2,(H2,25,30)(H2,26,28,33)
InChIKeyUTXKUUYFKOVOOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5c([nH]4)ccc(n5)N)O
ACDLabs 12.01n3(c(c(c1cc2nc(ccc2n1)N)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
CACTVS 3.385Nc1ccc2[nH]c(cc2n1)c3cnn(c3O)c4cccc(CNC(=O)Nc5ccccc5)c4
FormulaC24 H21 N7 O2
NameN-({3-[4-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-5-hydroxy-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
ChEMBL
DrugBank
ZINC
PDB chain5pb3 Chain C 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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PDB5pb3 Crystal Structure of a Factor VIIa complex
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L237 H253 C254 D256 K257 G297 S399 C400 K401 S404 W424 G425 G427 C428
Binding residue
(residue number reindexed from 1)		L25 H41 C42 D44 K45 G85 S183 C184 K185 S188 W208 G209 G211 C212
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:5pb3, PDBe:5pb3, PDBj:5pb3
PDBsum5pb3
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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