Structure of PDB 4qr4 Chain A Binding Site BS01

Receptor Information
>4qr4 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 IDBNK
InChIInChI=1S/C14H15ClN2O3S2/c15-11-6-5-9(12-8-21-14(18)16-12)7-13(11)22(19,20)17-10-3-1-2-4-10/h5-8,10,17H,1-4H2,(H,16,18)
InChIKeyPBWTZCXFWIEPCV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(cc1[S](=O)(=O)NC2CCCC2)C3=CSC(=O)N3
ACDLabs 12.01O=C3SC=C(c1cc(c(Cl)cc1)S(=O)(=O)NC2CCCC2)N3
OpenEye OEToolkits 1.7.6c1cc(c(cc1C2=CSC(=O)N2)S(=O)(=O)NC3CCCC3)Cl
FormulaC14 H15 Cl N2 O3 S2
Name2-chloro-N-cyclopentyl-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)benzenesulfonamide
ChEMBLCHEMBL3409994
DrugBank
ZINCZINC000263620872
PDB chain4qr4 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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PDB4qr4 Fragment-based drug discovery of 2-thiazolidinones as BRD4 inhibitors: 2. Structure-based optimization
Resolution1.28 Å
Binding residue
(original residue number in PDB)		P82 V87 L92 I146
Binding residue
(residue number reindexed from 1)		P41 V46 L51 I105
Annotation score1
Binding affinityMOAD: ic50=0.25uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
BindingDB: IC50=250nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4qr4, PDBe:4qr4, PDBj:4qr4
PDBsum4qr4
PubMed25559428
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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