Structure of PDB 4o7b Chain A Binding Site BS01

Receptor Information

>4o7b 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 ID

2RJ

InChI

InChI=1S/C26H26FN5O/c1-17-4-3-5-23(18(17)2)33-26-29-15-12-22(31-26)25-24(19-6-8-20(27)9-7-19)30-16-32(25)21-10-13-28-14-11-21/h3-9,12,15-16,21,28H,10-11,13-14H2,1-2H3

InChIKey

YJNZNIAEANFDMJ-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Fc5ccc(c1ncn(c1c3nc(Oc2cccc(c2C)C)ncc3)C4CCNCC4)cc5
OpenEye OEToolkits 1.7.6	Cc1cccc(c1C)Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F
CACTVS 3.385	Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C

Formula

C26 H26 F N5 O

Name

2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine

PDB chain

4o7b Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	4o7b Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution	1.5 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 L92 L94 Y97 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 L51 L53 Y56 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=20uM PDBbind-CN: -logKd/Ki=4.70,IC50=20uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4o7b, PDBe:4o7b, PDBj:4o7b
PDBsum	4o7b
PubMed	24568369
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]