Structure of PDB 4o77 Chain A Binding Site BS01

Receptor Information
>4o77 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 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 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

[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]
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 Y97 C136 N140
Binding residue
(residue number reindexed from 1)		W40 P41 V46 Y56 C95 N99
Annotation score1
Binding affinityMOAD: ic50=2.5uM
PDBbind-CN: -logKd/Ki=5.60,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)

[Back to BioLiP]