Structure of PDB 9fby Chain A Binding Site BS01

Receptor Information
>9fby Chain A (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 IDA1IB5
InChIInChI=1S/C16H20ClN3O2/c1-11-7-13(9-19(2)16(11)21)15-18-14(17)10-20(15)8-12-3-5-22-6-4-12/h7,9-10,12H,3-6,8H2,1-2H3
InChIKeyUEHOXEWBUJAXSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc(cn2CC3CCOCC3)Cl
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2CC3CCOCC3
FormulaC16 H20 Cl N3 O2
Name5-[4-chloranyl-1-(oxan-4-ylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one
ChEMBL
DrugBank
ZINC
PDB chain9fby Chain A Residue 202 [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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PDB9fby Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
Resolution1.853 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 Y139 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 L51 Y98 N99 I105
Annotation score1
External links
PDB RCSB:9fby, PDBe:9fby, PDBj:9fby
PDBsum9fby
PubMed38866424
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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