Structure of PDB 5pau Chain C Binding Site BS02

Receptor Information
>5pau 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 ID7ZJ
InChIInChI=1S/C18H20N6O4S/c1-29(27,28)24(10-16(19)25)13-4-2-3-11(7-13)8-17(26)21-12-5-6-14-15(9-12)23-18(20)22-14/h2-7,9H,8,10H2,1H3,(H2,19,25)(H,21,26)(H3,20,22,23)
InChIKeyHJSXBGSJJLBQNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N(CC(N)=O)c1cccc(CC(=O)Nc2ccc3nc(N)[nH]c3c2)c1
OpenEye OEToolkits 2.0.6CS(=O)(=O)N(CC(=O)N)c1cccc(c1)CC(=O)Nc2ccc3c(c2)[nH]c(n3)N
FormulaC18 H20 N6 O4 S
NameN-(2-amino-1H-benzimidazol-5-yl)-2-[3-[(2-amino-2-oxoethyl)-methylsulfonylamino]phenyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5pau Chain C Residue 507 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5pau Crystal Structure of a Factor VIIa complex
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H253 D256 G297 D398 S399 C400 S423 W424 G425 G427
Binding residue
(residue number reindexed from 1)		H41 D44 G85 D182 S183 C184 S207 W208 G209 G211
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:5pau, PDBe:5pau, PDBj:5pau
PDBsum5pau
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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