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BioLiP

Structure of PDB 4x8t Chain H Binding Site BS01

Receptor Information
>4x8t Chain H (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 ID3Z8
InChIInChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyNMZRTRAYSHQMPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc2CCNC(=O)c2c1
OpenEye OEToolkits 1.9.2c1cc2c(cc1Cl)C(=O)NCC2
ACDLabs 12.01Clc2ccc1c(C(=O)NCC1)c2
FormulaC9 H8 Cl N O
Name7-chloro-3,4-dihydroisoquinolin-1(2H)-one
ChEMBLCHEMBL3416132
DrugBank
ZINCZINC000036221920
PDB chain4x8t 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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PDB4x8t Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D189 S190 K192 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D182 S183 K185 S188 S207 W208 G209 G211 C212
Annotation score1
Binding affinityMOAD: Ki=8.9mM
PDBbind-CN: -logKd/Ki=2.05,Kd=8.9mM
BindingDB: Ki=8900000nM
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:4x8t, PDBe:4x8t, PDBj:4x8t
PDBsum4x8t
PubMed25764119
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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