Structure of PDB 4meo Chain A Binding Site BS01

Receptor Information
>4meo 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 ID25V
InChIInChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)
InChIKeyYSGOTUAMXVUKOD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(c2ccccc2[n+]1[O-])c3cccc(c3)NC(=O)C
ACDLabs 12.01O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C
CACTVS 3.385CC(=O)Nc1cccc(c1)c2cc(C)[n+]([O-])c3ccccc23
FormulaC18 H16 N2 O2
NameN-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
ChEMBLCHEMBL2436009
DrugBank
ZINCZINC000095921075
PDB chain4meo 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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PDB4meo Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 V46 D47 L51 L53 N99 I105
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.60,IC50=250uM
BindingDB: IC50=42000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4meo, PDBe:4meo, PDBj:4meo
PDBsum4meo
PubMed24090311
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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