Structure of PDB 6dmj Chain A Binding Site BS01

Receptor Information

>6dmj 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

53W

InChI

InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3

InChIKey

RQFUKBAHMUVXDA-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OC
CACTVS 3.385	COc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1

Formula

C27 H32 N4 O3

Name

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

PDB chain

6dmj 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	6dmj qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
Resolution	1.15 Å
Binding residue (original residue number in PDB)	W81 P82 K91 L92 L94 N140
Binding residue (residue number reindexed from 1)	W40 P41 K50 L51 L53 N99
Annotation score	1
Binding affinity	BindingDB: IC50=2.4e+3nM,Kd=7.8e+2nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6dmj, PDBe:6dmj, PDBj:6dmj
PDBsum	6dmj
PubMed	30457858
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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