Structure of PDB 5pag Chain B Binding Site BS01

Receptor Information
>5pag 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 ID7YJ
InChIInChI=1S/C22H23N5O3/c1-13(2)20(28)21(29)24-10-14-4-3-5-16(8-14)27-22(30)17(12-25-27)19-9-15-11-23-7-6-18(15)26-19/h3-9,11-13,20,26,28,30H,10H2,1-2H3,(H,24,29)/t20-/m1/s1
InChIKeyHYHVHHKEOHYVCZ-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
OpenEye OEToolkits 2.0.6CC(C)[C@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385CC(C)[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
CACTVS 3.385CC(C)[C@@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
FormulaC22 H23 N5 O3
Name(2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide
ChEMBL
DrugBank
ZINC
PDB chain5pag 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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PDB5pag Crystal Structure of a Factor VIIa complex
Resolution1.36 Å
Binding residue
(original residue number in PDB)		H253 C254 K257 S399 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		H41 C42 K45 S180 C181 K182 S185 S204 W205
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:5pag, PDBe:5pag, PDBj:5pag
PDBsum5pag
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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