Structure of PDB 4x8s Chain H Binding Site BS01

Receptor Information
>4x8s Chain H (length=249) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWY
LTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID3Z7
InChIInChI=1S/C7H7BrO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,1H3
InChIKeyWHSIIJQOEGXWSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2COc1cc(ccc1O)Br
CACTVS 3.385COc1cc(Br)ccc1O
ACDLabs 12.01Brc1cc(OC)c(O)cc1
FormulaC7 H7 Br O2
Name4-bromo-2-methoxyphenol
ChEMBLCHEMBL3416131
DrugBank
ZINCZINC000000158195
PDB chain4x8s 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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PDB4x8s 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 G216 G219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		D181 S182 K184 V205 W207 G208 G210 G218 V219 Y220
Annotation score1
Binding affinityMOAD: Ki=13mM
PDBbind-CN: -logKd/Ki=1.89,Ki=13mM
BindingDB: Ki=13000000nM
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:4x8s, PDBe:4x8s, PDBj:4x8s
PDBsum4x8s
PubMed25764119
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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