Structure of PDB 6tpy Chain AAA Binding Site BS01

Receptor Information
>6tpy Chain AAA (length=127) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPTEE
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 chain6tpy Chain AAA Residue 204 [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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PDB6tpy Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W81 F83 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 F42 L51 Y98 N99 I105
Annotation score1
Binding affinityBindingDB: IC50=79nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6tpy, PDBe:6tpy, PDBj:6tpy
PDBsum6tpy
PubMed31904959
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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