Structure of PDB 4qr5 Chain A Binding Site BS01

Receptor Information
>4qr5 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]
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVK
LNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNK
PGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDBNM
InChIInChI=1S/C18H21N3O4S2/c22-17(11-5-6-11)19-14-7-12(16-10-26-18(23)20-16)8-15(9-14)27(24,25)21-13-3-1-2-4-13/h7-11,13,21H,1-6H2,(H,19,22)(H,20,23)
InChIKeyOLJJIVPNEQZRJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4
OpenEye OEToolkits 1.7.6c1c(cc(cc1NC(=O)C2CC2)S(=O)(=O)NC3CCCC3)C4=CSC(=O)N4
ACDLabs 12.01O=C4SC=C(c2cc(cc(NC(=O)C1CC1)c2)S(=O)(=O)NC3CCCC3)N4
FormulaC18 H21 N3 O4 S2
NameN-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
ChEMBLCHEMBL3410003
DrugBank
ZINCZINC000263620844
PDB chain4qr5 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4qr5 Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
Resolution1.41 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 L92 I146
Binding residue
(residue number reindexed from 1)		W40 P41 Q44 L51 I105
Annotation score1
Binding affinityMOAD: ic50=0.06uM
PDBbind-CN: -logKd/Ki=7.22,IC50=0.06uM
BindingDB: IC50=60nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4qr5, PDBe:4qr5, PDBj:4qr5
PDBsum4qr5
PubMed25559428
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

[Back to BioLiP]