Structure of PDB 6tpz Chain AAA Binding Site BS01

Receptor Information

>6tpz Chain AAA (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

NV2

InChI

InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3

InChIKey

DDSHVVXWYKDTTQ-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C(COC)COC)N4CCOCC4
CACTVS 3.385	COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4

Formula

C23 H30 N4 O4

Name

5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one;
5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one

PDB chain

6tpz Chain AAA Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	6tpz Discovery of a Bromodomain and Extraterminal Inhibitor with a Low Predicted Human Dose through Synergistic Use of Encoded Library Technology and Fragment Screening.
Resolution	1.299 Å
Binding residue (original residue number in PDB)	W81 P82 F83 V87 L92 Y139 N140 I146
Binding residue (residue number reindexed from 1)	W40 P41 F42 V46 L51 Y98 N99 I105
Annotation score	1
Binding affinity	BindingDB: IC50=13nM,Kd=5.0nM

Enzymatic activity

Enzyme Commision number

External links

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

[Back to BioLiP]