Structure of PDB 4hxs Chain A Binding Site BS01

Receptor Information
>4hxs Chain A (length=124) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand ID1A3
InChIInChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)
InChIKeyUZACLOFDRFURFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3
ACDLabs 12.01O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3
CACTVS 3.370O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
FormulaC16 H14 N2 O3 S2
NameN-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]-1-phenylmethanesulfonamide
ChEMBLCHEMBL2349347
DrugBank
ZINCZINC000095605554
PDB chain4hxs Chain A Residue 201 [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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PDB4hxs Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 L92 I146
Binding residue
(residue number reindexed from 1)		W39 P40 Q43 L50 I104
Annotation score1
Binding affinityMOAD: ic50=4.1uM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
BindingDB: IC50=4100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hxs, PDBe:4hxs, PDBj:4hxs
PDBsum4hxs
PubMed23530754
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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