Structure of PDB 5ti3 Chain A Binding Site BS01

Receptor Information
>5ti3 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 ID7CG
InChIInChI=1S/C16H14Br2N2O3S/c17-11-6-7-14(18)15(9-11)24(22,23)19-12-3-1-4-13(10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
InChIKeyNRKBTDDDQRBZAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccc(Br)c(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cc(ccc3Br)Br
ACDLabs 12.01c3c(S(=O)(Nc1cc(ccc1)N2CCCC2=O)=O)c(Br)ccc3Br
FormulaC16 H14 Br2 N2 O3 S
Name2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000012552489
PDB chain5ti3 Chain A Residue 205 [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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PDB5ti3 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.703 Å
Binding residue
(original residue number in PDB)		V87 L92 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		V46 L51 L53 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=44uM
PDBbind-CN: -logKd/Ki=4.36,IC50=44uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti3, PDBe:5ti3, PDBj:5ti3
PDBsum5ti3
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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