Structure of PDB 5cy9 Chain A Binding Site BS01

Receptor Information
>5cy9 Chain A (length=131) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQP
VDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNC
YIYNKPGDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDE0A
InChIInChI=1S/C17H20N2O3S/c1-3-5-11-23(21,22)18-14-9-10-15-16-12(14)7-6-8-13(16)17(20)19(15)4-2/h6-10,18H,3-5,11H2,1-2H3
InChIKeyJUHZCNLGDKZRME-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCC[S](=O)(=O)Nc1ccc2N(CC)C(=O)c3cccc1c23
OpenEye OEToolkits 1.9.2CCCCS(=O)(=O)Nc1ccc2c3c1cccc3C(=O)N2CC
ACDLabs 12.01CCCCS(Nc1c3c2c(cc1)N(C(c2ccc3)=O)CC)(=O)=O
FormulaC17 H20 N2 O3 S
NameN-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)butane-1-sulfonamide
ChEMBLCHEMBL3780901
DrugBank
ZINCZINC000263620624
PDB chain5cy9 Chain A Residue 202 [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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PDB5cy9 Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.55 Å
Binding residue
(original residue number in PDB)		F83 V87 L92 N140 I146 M149
Binding residue
(residue number reindexed from 1)		F47 V51 L56 N104 I110 M113
Annotation score1
Binding affinityMOAD: Kd=0.218uM
PDBbind-CN: -logKd/Ki=6.66,Kd=0.218uM
BindingDB: Kd=218nM,IC50=730nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5cy9, PDBe:5cy9, PDBj:5cy9
PDBsum5cy9
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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