Structure of PDB 5cs8 Chain A Binding Site BS01

Receptor Information
>5cs8 Chain A (length=133) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWP
FQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTM
FTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
Ligand information
Ligand IDEB8
InChIInChI=1S/C21H18N2O5S/c1-3-23-17-12-11-16(13-8-6-9-15(19(13)17)20(23)24)22-29(26,27)18-10-5-4-7-14(18)21(25)28-2/h4-12,22H,3H2,1-2H3
InChIKeyXYXMTYNVLDJNPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)c2cccc3c(N[S](=O)(=O)c4ccccc4C(=O)OC)ccc1c23
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)NS(=O)(=O)c4ccccc4C(=O)OC
ACDLabs 12.01CCN1c3c2c(C1=O)cccc2c(cc3)NS(=O)(c4c(cccc4)C(OC)=O)=O
FormulaC21 H18 N2 O5 S
Namemethyl 2-[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfamoyl]benzoate
ChEMBLCHEMBL3780234
DrugBank
ZINCZINC000263621250
PDB chain5cs8 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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PDB5cs8 Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 F83 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W49 F51 L62 N108 I114 M117
Annotation score1
Binding affinityMOAD: ic50=2.29uM
BindingDB: IC50=2290nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5cs8, PDBe:5cs8, PDBj:5cs8
PDBsum5cs8
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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