Structure of PDB 5ti4 Chain A Binding Site BS01

Receptor Information
>5ti4 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 ID7CM
InChIInChI=1S/C16H14ClFN2O3S/c17-14-10-13(6-7-15(14)18)24(22,23)19-11-3-1-4-12(9-11)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
InChIKeyQRYMHOGHQXOWLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3ccc(c(c3)Cl)F
CACTVS 3.385Fc1ccc(cc1Cl)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
ACDLabs 12.01c2c(NS(=O)(c1ccc(c(c1)Cl)F)=O)cccc2N3CCCC3=O
FormulaC16 H14 Cl F N2 O3 S
Name3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000007726741
PDB chain5ti4 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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PDB5ti4 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 P82 V87 L92 N140 D145 I146 M149
Binding residue
(residue number reindexed from 1)		W40 P41 V46 L51 N99 D104 I105 M108
Annotation score1
Binding affinityMOAD: ic50=26uM
PDBbind-CN: -logKd/Ki=4.59,IC50=26uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti4, PDBe:5ti4, PDBj:5ti4
PDBsum5ti4
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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