Structure of PDB 4hxn Chain A Binding Site BS01

Receptor Information
>4hxn Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand ID1A7
InChIInChI=1S/C9H6FNOS/c10-7-4-2-1-3-6(7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
InChIKeyWPBUAOKGWQBCMU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2=CSC(=O)N2)F
ACDLabs 12.01O=C2SC=C(c1c(F)cccc1)N2
CACTVS 3.370Fc1ccccc1C2=CSC(=O)N2
FormulaC9 H6 F N O S
Name4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one
ChEMBLCHEMBL3409981
DrugBank
ZINCZINC000034669942
PDB chain4hxn Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hxn Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		P82 L92 I146
Binding residue
(residue number reindexed from 1)		P40 L50 I104
Annotation score1
Binding affinityBindingDB: IC50=>100000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hxn, PDBe:4hxn, PDBj:4hxn
PDBsum4hxn
PubMed23530754
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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