Structure of PDB 5pb5 Chain B Binding Site BS01

Receptor Information
>5pb5 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
PRLMTQDCLQQSRNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYL
TGIVSWGGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID9RY
InChIInChI=1S/C23H19N7O2/c31-22-19(20-10-16-12-24-14-26-21(16)29-20)13-27-30(22)18-8-4-5-15(9-18)11-25-23(32)28-17-6-2-1-3-7-17/h1-10,12-14,31H,11H2,(H,24,26,29)(H2,25,28,32)
InChIKeyQBPBWCKGIYYDOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cncnc5[nH]4)O
CACTVS 3.385Oc1n(ncc1c2[nH]c3ncncc3c2)c4cccc(CNC(=O)Nc5ccccc5)c4
ACDLabs 12.01n3(c(c(c2cc1c(ncnc1)n2)cn3)O)c5cc(CNC(Nc4ccccc4)=O)ccc5
FormulaC23 H19 N7 O2
NameN-({3-[5-hydroxy-4-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazol-1-yl]phenyl}methyl)-N'-phenylurea
ChEMBL
DrugBank
ZINC
PDB chain5pb5 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5pb5 Crystal Structure of a Factor VIIa complex
Resolution1.84 Å
Binding residue
(original residue number in PDB)		H253 C254 D256 K257 G297 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		H41 C42 D44 K45 G85 C182 K183 S186 S205 W206
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 K183 G184 D185 S186 G187
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
View graph for
Biological Process
External links
PDB RCSB:5pb5, PDBe:5pb5, PDBj:5pb5
PDBsum5pb5
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

[Back to BioLiP]