Structure of PDB 9fbx Chain A Binding Site BS01

Receptor Information
>9fbx 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 IDA1IBV
InChIInChI=1S/C17H16ClN3O/c1-12-8-14(10-20(2)17(12)22)16-19-15(18)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3
InChIKeyNCQBXRVQMFGJAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3
OpenEye OEToolkits 2.0.7CC1=CC(=CN(C1=O)C)c2nc(cn2Cc3ccccc3)Cl
FormulaC17 H16 Cl N3 O
Name5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain9fbx Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9fbx Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
Resolution1.602 Å
Binding residue
(original residue number in PDB)		W370 P371 F372 V376 Y428 N429 V435
Binding residue
(residue number reindexed from 1)		W28 P29 F30 V34 Y86 N87 V93
Annotation score1
External links
PDB RCSB:9fbx, PDBe:9fbx, PDBj:9fbx
PDBsum9fbx
PubMed38866424
UniProtP25440|BRD2_HUMAN Bromodomain-containing protein 2 (Gene Name=BRD2)

[Back to BioLiP]