Structure of PDB 5ti2 Chain A Binding Site BS01

Receptor Information
>5ti2 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 ID7CJ
InChIInChI=1S/C16H15FN2O3S/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/h1-2,4-7,10-11,18H,3,8-9H2
InChIKeyQCAZSKHGEORRCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)N2CCCC2=O)NS(=O)(=O)c3cccc(c3)F
CACTVS 3.385Fc1cccc(c1)[S](=O)(=O)Nc2cccc(c2)N3CCCC3=O
ACDLabs 12.01C3CCN(c2cccc(NS(=O)(c1cccc(c1)F)=O)c2)C3=O
FormulaC16 H15 F N2 O3 S
Name3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
ChEMBL
DrugBank
ZINCZINC000005329468
PDB chain5ti2 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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PDB5ti2 Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V87 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		V46 L51 L53 N99 I105
Annotation score1
Binding affinityMOAD: ic50=24uM
PDBbind-CN: -logKd/Ki=4.62,IC50=24uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5ti2, PDBe:5ti2, PDBj:5ti2
PDBsum5ti2
PubMed28884163
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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