Structure of PDB 5ti6 Chain A Binding Site BS01

Receptor Information
>5ti6 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 ID7CO
InChIInChI=1S/C16H14F2N2O3S/c17-13-6-2-7-14(18)16(13)24(22,23)19-11-4-1-5-12(10-11)20-9-3-8-15(20)21/h1-2,4-7,10,19H,3,8-9H2
InChIKeyURBCFGISMUKQSQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3c(cccc3F)F
CACTVS 3.385Fc1cccc(F)c1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
ACDLabs 12.01c2c(NS(=O)(c1c(F)cccc1F)=O)cccc2N3CCCC3=O
FormulaC16 H14 F2 N2 O3 S
Name2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000007726750
PDB chain5ti6 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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PDB5ti6 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.704 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W40 P41 F42 L51 L53 N99 I105
Annotation score1
Binding affinityMOAD: ic50=21uM
PDBbind-CN: -logKd/Ki=4.68,IC50=21uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti6, PDBe:5ti6, PDBj:5ti6
PDBsum5ti6
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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