Structure of PDB 4x8t Chain H Binding Site BS01

Receptor Information

>4x8t Chain H (length=250) Species: 9606 (Homo sapiens)

IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP

Ligand information

• Ligand ID: 3Z8
• InChI: InChI=1S/C9H8ClNO/c10-7-2-1-6-3-4-11-9(12)8(6)5-7/h1-2,5H,3-4H2,(H,11,12)
• InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Clc1ccc2CCNC(=O)c2c1
  OpenEye OEToolkits 1.9.2: c1cc2c(cc1Cl)C(=O)NCC2
  ACDLabs 12.01: Clc2ccc1c(C(=O)NCC1)c2
• Formula: C9 H8 Cl N O
• Name: 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
• ChEMBL: CHEMBL3416132
• ZINC: ZINC000036221920
• PDB chain: 4x8t Chain H Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4x8t Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
• Resolution: 2.2 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 score: 1
• Binding affinity: MOAD: 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

External links

• PDB: RCSB:4x8t, PDBe:4x8t, PDBj:4x8t
• PDBsum: 4x8t
• PubMed: 25764119
• UniProt: P08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)