Structure of PDB 4yh4 Chain A Binding Site BS01

Receptor Information
>4yh4 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 IDY81
InChIInChI=1S/C20H15N3O2/c24-19-13-23(18-9-5-4-8-17(18)22-19)20(25)16-10-15(11-21-12-16)14-6-2-1-3-7-14/h1-12H,13H2,(H,22,24)
InChIKeyJAGBWIHWQBQGAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1CN(C(=O)c2cncc(c2)c3ccccc3)c4ccccc4N1
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2cc(cnc2)C(=O)N3CC(=O)Nc4c3cccc4
ACDLabs 12.01O=C(N1CC(Nc2c1cccc2)=O)c3cncc(c3)c4ccccc4
FormulaC20 H15 N3 O2
Name4-[(5-phenylpyridin-3-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one
ChEMBLCHEMBL3589485
DrugBank
ZINC
PDB chain4yh4 Chain A Residue 201 [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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PDB4yh4 Discovery of a new chemical series of BRD4(1) inhibitors using protein-ligand docking and structure-guided design.
Resolution1.33 Å
Binding residue
(original residue number in PDB)		W81 P82 L92 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 L51 L53 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=26uM
PDBbind-CN: -logKd/Ki=4.59,IC50=26uM
BindingDB: IC50=26000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4yh4, PDBe:4yh4, PDBj:4yh4
PDBsum4yh4
PubMed26022843
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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