Structure of PDB 4bw2 Chain A Binding Site BS01

Receptor Information

>4bw2 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

UTH

InChI

InChI=1S/C24H24N4O3/c1-13-20(14(2)31-28-13)19-11-10-15-21(16(23(29)30)12-25-22(15)27-19)26-18-9-7-6-8-17(18)24(3,4)5/h6-12H,1-5H3,(H,29,30)(H,25,26,27)

InChIKey

PTXRSHPWCLHNBN-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3n2)C(O)=O
ACDLabs 12.01	O=C(O)c4c(Nc1ccccc1C(C)(C)C)c3c(nc(c2c(onc2C)C)cc3)nc4
OpenEye OEToolkits 1.9.2	Cc1c(c(on1)C)c2ccc3c(c(cnc3n2)C(=O)O)Nc4ccccc4C(C)(C)C

Formula

C24 H24 N4 O3

Name

4-((2-(TERT-BUTYL)PHENYL)AMINO)-7-(3,5-dimethylisoxazol-4-yl)-1,8-naphthyridine-3-carboxylic acid

PDB chain

4bw2 Chain A Residue 1170 [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	4bw2 Naphthyridines as Novel Bet Family Bromodomain Inhibitors.
Resolution	1.92 Å
Binding residue (original residue number in PDB)	W81 F83 L92 N140 I146
Binding residue (residue number reindexed from 1)	W40 F42 L51 N99 I105
Annotation score	1
Binding affinity	MOAD: ic50=6.31uM PDBbind-CN: -logKd/Ki=5.20,IC50=6.31uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:4bw2, PDBe:4bw2, PDBj:4bw2
PDBsum	4bw2
PubMed	24000170
UniProt	O60885\|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]