Structure of PDB 8px2 Chain A Binding Site BS01

Receptor Information
>8px2 Chain A (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKH
PMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKL
QDVFEFRYAKMPD
Ligand information
Ligand IDNUB
InChIInChI=1S/C20H23N3O2/c1-14-11-16(13-22(2)20(14)24)19-21-17-5-3-4-6-18(17)23(19)12-15-7-9-25-10-8-15/h3-6,11,13,15H,7-10,12H2,1-2H3
InChIKeyIWELMDBRVJWCNU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc3ccccc3n2CC4CCOCC4
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc3ccccc3n2CC4CCOCC4
FormulaC20 H23 N3 O2
Name1,3-dimethyl-5-[1-(oxan-4-ylmethyl)benzimidazol-2-yl]pyridin-2-one;
1,3-dimethyl-5-(1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
ChEMBLCHEMBL4456922
DrugBank
ZINC
PDB chain8px2 Chain A Residue 501 [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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PDB8px2 Structure Guided Design of a Domain Selective Bromodomain and Extra Terminal (BET) N-Terminal Bromodomain Chemical Probe
Resolution1.622 Å
Binding residue
(original residue number in PDB)		W370 P371 F372 L381 Y428 N429 H433
Binding residue
(residue number reindexed from 1)		W28 P29 F30 L39 Y86 N87 H91
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8px2, PDBe:8px2, PDBj:8px2
PDBsum8px2
PubMed37967462
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

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