Structure of PDB 6tpx Chain AAA Binding Site BS01

Receptor Information

>6tpx Chain AAA (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

NUW

InChI

InChI=1S/C25H30N4O3/c1-15-11-20(12-16(2)23(15)31)24-27-21-13-19(25(32)26-4)5-6-22(21)29(24)14-18-7-9-28(10-8-18)17(3)30/h5-6,11-13,18,31H,7-10,14H2,1-4H3,(H,26,32)

InChIKey

XUCCKWZFCMIDPS-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc2n(CC3CCN(CC3)C(C)=O)c(nc2c1)c4cc(C)c(O)c(C)c4
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1O)C)c2nc3cc(ccc3n2CC4CCN(CC4)C(=O)C)C(=O)NC

Formula

C25 H30 N4 O3

Name

2-(3,5-dimethyl-4-oxidanyl-phenyl)-1-[(1-ethanoylpiperidin-4-yl)methyl]-~{N}-methyl-benzimidazole-5-carboxamide;
1-((1-acetylpiperidin-4-yl)methyl)-2-(4-hydroxy-3,5-dimethylphenyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide

PDB chain

6tpx Chain AAA 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	6tpx Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
Resolution	1.48 Å
Binding residue (original residue number in PDB)	W81 P82 F83 L92 Y139 N140 D145 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 L51 Y98 N99 D104 I105
Annotation score	1
Binding affinity	BindingDB: IC50=251nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6tpx, PDBe:6tpx, PDBj:6tpx
PDBsum	6tpx
PubMed	31904959
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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