Structure of PDB 4a9j Chain B Binding Site BS01

Receptor Information
>4a9j Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMD
MGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKI
FLQKVASMPQEEQ
Ligand information
Ligand IDTYL
InChIInChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKeyRZVAJINKPMORJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1ccc(cc1)O
CACTVS 3.341CC(=O)Nc1ccc(O)cc1
ACDLabs 10.04O=C(Nc1ccc(O)cc1)C
FormulaC8 H9 N O2
NameN-(4-HYDROXYPHENYL)ACETAMIDE (TYLENOL)
ChEMBLCHEMBL112
DrugBankDB00316
ZINCZINC000013550868
PDB chain4a9j Chain B Residue 1187 [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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PDB4a9j Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		V103 N156 I162
Binding residue
(residue number reindexed from 1)		V31 N84 I90
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4a9j, PDBe:4a9j, PDBj:4a9j
PDBsum4a9j
PubMed22136404
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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