Structure of PDB 4nr8 Chain A Binding Site BS01

Receptor Information

>4nr8 Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT

Ligand information

Ligand ID

2LL

InChI

InChI=1S/C26H30N4O2/c1-19-26(20(2)32-28-19)22-9-10-24-23(18-22)27-25(11-8-21-6-4-3-5-7-21)30(24)13-12-29-14-16-31-17-15-29/h3-7,9-10,18H,8,11-17H2,1-2H3

InChIKey

ZVYCZICBBIUVHC-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
ACDLabs 12.01	O1CCN(CC1)CCn2c5c(nc2CCc3ccccc3)cc(c4c(onc4C)C)cc5

Formula

C26 H30 N4 O2

Name

5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole

PDB chain

4nr8 Chain A Residue 202 [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	4nr8 Crystal structure of the first bromodomain of human BRD4 in complex with an isoxazolyl-benzimidazole ligand
Resolution	1.635 Å
Binding residue (original residue number in PDB)	W81 P82 K91 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 K50 L51 N99 I105
Annotation score	1
Binding affinity	BindingDB: IC50=4100nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4nr8, PDBe:4nr8, PDBj:4nr8
PDBsum	4nr8
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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