Structure of PDB 5paf Chain B Binding Site BS02

Receptor Information
>5paf 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 ID7LR
InChIInChI=1S/C18H19ClN6O4S/c1-30(28,29)25(9-16(20)26)13-5-10(4-11(19)7-13)6-17(27)22-12-2-3-14-15(8-12)24-18(21)23-14/h2-5,7-8H,6,9H2,1H3,(H2,20,26)(H,22,27)(H3,21,23,24)
InChIKeyYEZPHSBANAZNOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N(CC(N)=O)c1cc(Cl)cc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)N(CC(=O)N)c1cc(cc(c1)Cl)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N
FormulaC18 H19 Cl N6 O4 S
NameN-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]-5-chlorophenyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5paf Chain B Residue 508 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5paf Crystal Structure of a Factor VIIa complex
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H253 D256 G297 T299 D302 D398 S399 C400 S423 W424 G425 G427
Binding residue
(residue number reindexed from 1)		H41 D44 G85 T87 D90 D182 S183 C184 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:5paf, PDBe:5paf, PDBj:5paf
PDBsum5paf
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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