Structure of PDB 4o7f Chain A Binding Site BS01

Receptor Information

>4o7f 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

2RQ

InChI

InChI=1S/C25H24FN5O2/c1-32-21-4-2-3-5-22(21)33-25-28-15-12-20(30-25)24-23(17-6-8-18(26)9-7-17)29-16-31(24)19-10-13-27-14-11-19/h2-9,12,15-16,19,27H,10-11,13-14H2,1H3

InChIKey

RGWJYCCSHANDCO-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Fc5ccc(c1ncn(c1c3nc(Oc2ccccc2OC)ncc3)C4CCNCC4)cc5
CACTVS 3.385	COc1ccccc1Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5
OpenEye OEToolkits 1.7.6	COc1ccccc1Oc2nccc(n2)c3c(ncn3C4CCNCC4)c5ccc(cc5)F

Formula

C25 H24 F N5 O2

Name

4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]-2-(2-methoxyphenoxy)pyrimidine

PDB chain

4o7f Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4o7f Acetyl-lysine Binding Site of Bromodomain-Containing Protein 4 (BRD4) Interacts with Diverse Kinase Inhibitors.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 L92 Y97 C136 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 L51 Y56 C95 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=13uM PDBbind-CN: -logKd/Ki=4.89,IC50=13uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4o7f, PDBe:4o7f, PDBj:4o7f
PDBsum	4o7f
PubMed	24568369
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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