Structure of PDB 4hxo Chain A Binding Site BS01

Receptor Information
>4hxo 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 ID1A6
InChIInChI=1S/C11H10N4OS/c1-8-6-9(16-14-8)7-17-11-13-12-10-4-2-3-5-15(10)11/h2-6H,7H2,1H3
InChIKeyOHGHXAMWUPRSET-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01S(c1nnc2ccccn12)Cc3onc(c3)C
OpenEye OEToolkits 1.7.6Cc1cc(on1)CSc2nnc3n2cccc3
CACTVS 3.370Cc1cc(CSc2nnc3ccccn23)on1
FormulaC11 H10 N4 O S
Name3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
ChEMBL
DrugBank
ZINC
PDB chain4hxo 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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PDB4hxo Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
Resolution1.76 Å
Binding residue
(original residue number in PDB)		P82 V87 L92 N140 I146
Binding residue
(residue number reindexed from 1)		P40 V45 L50 N98 I104
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4hxo, PDBe:4hxo, PDBj:4hxo
PDBsum4hxo
PubMed23530754
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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