Structure of PDB 5ti7 Chain A Binding Site BS01

Receptor Information
>5ti7 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 ID7CQ
InChIInChI=1S/C17H17BrN2O4S/c1-24-15-8-7-12(18)10-16(15)25(22,23)19-13-4-2-5-14(11-13)20-9-3-6-17(20)21/h2,4-5,7-8,10-11,19H,3,6,9H2,1H3
InChIKeyMFUNXQNFKJCKOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cccc(c2)N3CCCC3=O)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
ACDLabs 12.01Brc1cc(c(OC)cc1)S(=O)(=O)Nc1cccc(c1)N1CCCC1=O
FormulaC17 H17 Br N2 O4 S
Name5-bromo-2-methoxy-N-(3-(2-oxopyrrolidin-1-yl)phenyl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ti7 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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PDB5ti7 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W81 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W40 L53 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=11uM
PDBbind-CN: -logKd/Ki=4.96,IC50=11uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti7, PDBe:5ti7, PDBj:5ti7
PDBsum5ti7
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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