Structure of PDB 5bt4 Chain A Binding Site BS01

Receptor Information

>5bt4 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

2LO

InChI

InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1

InChIKey

GEPYBHCJBORHCE-SFHVURJKSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc1c(OC)ccc(c1)CCc4nc3cc(c2c(onc2C)C)ccc3n4CC(N5CCOCC5)C
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3C[C@H](C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC
CACTVS 3.385	COc1ccc(CCc2nc3cc(ccc3n2C[CH](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
CACTVS 3.385	COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
OpenEye OEToolkits 1.7.6	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CC(C)N4CCOCC4)CCc5ccc(c(c5)Cl)OC

Formula

C28 H33 Cl N4 O3

Name

2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole

PDB chain

5bt4 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	5bt4 Crystal structure of BRD4 first bromodomain in complex with a 3,5-dimethylisoxazol ligand
Resolution	1.5 Å
Binding residue (original residue number in PDB)	W81 P82 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 L51 N99 I105
Annotation score	1
Binding affinity	BindingDB: Kd=8.5e+2nM,IC50=7121nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5bt4, PDBe:5bt4, PDBj:5bt4
PDBsum	5bt4
PubMed
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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