Structure of PDB 5ti5 Chain A Binding Site BS01

Receptor Information
>5ti5 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 ID7CN
InChIInChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2
InChIKeyDJIRSBLLCJUATA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O
CACTVS 3.385Brc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3C=CCC3=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2C=CCC2=O)NS(=O)(=O)c3cccc(c3)Br
FormulaC16 H13 Br N2 O3 S
Name3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
ChEMBL
DrugBank
ZINC
PDB chain5ti5 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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PDB5ti5 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		F83 V87 L92 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		F42 V46 L51 L53 N99 I105 M108
Annotation score1
Binding affinityMOAD: ic50=41uM
PDBbind-CN: -logKd/Ki=4.39,IC50=41uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti5, PDBe:5ti5, PDBj:5ti5
PDBsum5ti5
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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