Structure of PDB 4x8u Chain H Binding Site BS01

Receptor Information
>4x8u Chain H (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGT
WYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPF
P
Ligand information
Ligand ID3ZB
InChIInChI=1S/C9H6ClNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)
InChIKeyFUQOTYRCMBZFOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)cc([nH]2)C(=O)O
CACTVS 3.385OC(=O)c1[nH]c2ccc(Cl)cc2c1
ACDLabs 12.01O=C(O)c2cc1cc(Cl)ccc1n2
FormulaC9 H6 Cl N O2
Name5-chloro-1H-indole-2-carboxylic acid
ChEMBLCHEMBL23906
DrugBank
ZINCZINC000000164954
PDB chain4x8u Chain H Residue 301 [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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PDB4x8u Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D189 S190 K192 V213 W215 G219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		D183 S184 K186 V207 W209 G212 G220 V221 Y222
Annotation score1
Binding affinityMOAD: Ki=3.5mM
PDBbind-CN: -logKd/Ki=2.46,Ki=3.5mM
BindingDB: Ki=3500000nM
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:4x8u, PDBe:4x8u, PDBj:4x8u
PDBsum4x8u
PubMed25764119
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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