Structure of PDB 4o7e Chain A Binding Site BS03

Receptor Information
>4o7e 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 ID2RN
InChIInChI=1S/C20H15N3O/c24-17-8-4-7-16(13-17)19-18(14-9-11-21-12-10-14)22-20(23-19)15-5-2-1-3-6-15/h1-13,24H,(H,22,23)
InChIKeyKPDQHNUZQHJLSJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c(c(c1cccc(O)c1)nc2c3ccccc3)c4ccncc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)O
CACTVS 3.385Oc1cccc(c1)c2[nH]c(nc2c3ccncc3)c4ccccc4
FormulaC20 H15 N3 O
Name3-[2-phenyl-4-(pyridin-4-yl)-1H-imidazol-5-yl]phenol
ChEMBLCHEMBL304624
DrugBank
ZINCZINC000008536641
PDB chain4o7e Chain B 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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PDB4o7e Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W81 K91 L92
Binding residue
(residue number reindexed from 1)		W40 K50 L51
Annotation score1
Binding affinityMOAD: ic50=5.7uM
PDBbind-CN: -logKd/Ki=5.24,IC50=5.7uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4o7e, PDBe:4o7e, PDBj:4o7e
PDBsum4o7e
PubMed24568369
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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