Structure of PDB 4hxl Chain A Binding Site BS01

Receptor Information

>4hxl 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]

MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE

Ligand information

Ligand ID

1A9

InChI

InChI=1S/C22H25N3O4S3/c26-20(9-8-15-5-2-1-3-6-15)23-17-11-16(19-14-31-22(27)24-19)12-18(13-17)25-32(28,29)21-7-4-10-30-21/h4,7,10-15,25H,1-3,5-6,8-9H2,(H,23,26)(H,24,27)

InChIKey

WAUBHBSWJBQJEK-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	O=C(CCC1CCCCC1)Nc2cc(N[S](=O)(=O)c3sccc3)cc(c2)C4=CSC(=O)N4
OpenEye OEToolkits 1.7.6	c1cc(sc1)S(=O)(=O)Nc2cc(cc(c2)NC(=O)CCC3CCCCC3)C4=CSC(=O)N4
ACDLabs 12.01	O=C4SC=C(c3cc(NS(=O)(=O)c1sccc1)cc(NC(=O)CCC2CCCCC2)c3)N4

Formula

C22 H25 N3 O4 S3

Name

3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide

PDB chain

4hxl Chain A Residue 201 [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	4hxl Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
Resolution	1.52 Å
Binding residue (original residue number in PDB)	W81 P82 Q85 L92 I146
Binding residue (residue number reindexed from 1)	W39 P40 Q43 L50 I104
Annotation score	1
Binding affinity	MOAD: ic50=2.2uM PDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM BindingDB: IC50=2200nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4hxl, PDBe:4hxl, PDBj:4hxl
PDBsum	4hxl
PubMed	23530754
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]