Structure of PDB 4o77 Chain B Binding Site BS01

Receptor Information
>4o77 Chain B (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 ID2RE
InChIInChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24)
InChIKeyQHKYPYXTTXKZST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 1.7.6c1cc(ccc1c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4)O
ACDLabs 12.01Fc4ccc(c2nc(c1ccc(O)cc1)nc2c3ccncc3)cc4
FormulaC20 H14 F N3 O
Name4-[4-(4-fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]phenol
ChEMBLCHEMBL278041
DrugBank
ZINCZINC000089221712
PDB chain4o77 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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PDB4o77 Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 Y97 C136 N140
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 Y56 C95 N99
Annotation score1
Binding affinityMOAD: ic50=2.5uM
BindingDB: IC50=2500nM,Kd=3400nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4o77, PDBe:4o77, PDBj:4o77
PDBsum4o77
PubMed24568369
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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