Structure of PDB 4qr3 Chain A Binding Site BS01

Receptor Information
>4qr3 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 IDBNJ
InChIInChI=1S/C14H16N2O3S2/c17-14-15-13(9-20-14)10-4-3-7-12(8-10)21(18,19)16-11-5-1-2-6-11/h3-4,7-9,11,16H,1-2,5-6H2,(H,15,17)
InChIKeyYNSRHWKJAMIAPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=CS1)c2cccc(c2)[S](=O)(=O)NC3CCCC3
ACDLabs 12.01O=C3SC=C(c1cc(ccc1)S(=O)(=O)NC2CCCC2)N3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)NC2CCCC2)C3=CSC(=O)N3
FormulaC14 H16 N2 O3 S2
NameN-cyclopentyl-3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL3409982
DrugBank
ZINCZINC000263621288
PDB chain4qr3 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

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PDB4qr3 Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
Resolution1.374 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 I146
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 I105
Annotation score1
Binding affinityMOAD: ic50=1.4uM
PDBbind-CN: -logKd/Ki=5.85,IC50=1.40uM
BindingDB: IC50=1400nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4qr3, PDBe:4qr3, PDBj:4qr3
PDBsum4qr3
PubMed25559428
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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