Structure of PDB 5cqt Chain A Binding Site BS01

Receptor Information
>5cqt 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]
HHLVPRGSNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQ
PVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTN
CYIYNKPGDDIVLMAEALEKLFLQKINELPT
Ligand information
Ligand IDEB3
InChIInChI=1S/C19H22N2O3S/c1-2-21-16-11-12-17(14-9-6-10-15(18(14)16)19(21)22)25(23,24)20-13-7-4-3-5-8-13/h6,9-13,20H,2-5,7-8H2,1H3
InChIKeyJFSBLFHOLQSPDO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCN1c2ccc(c3c2c(ccc3)C1=O)S(=O)(=O)NC4CCCCC4
CACTVS 3.385CCN1C(=O)c2cccc3c(ccc1c23)[S](=O)(=O)NC4CCCCC4
ACDLabs 12.01C1C(CCCC1)NS(=O)(c3ccc2N(C(c4c2c3ccc4)=O)CC)=O
FormulaC19 H22 N2 O3 S
NameN-cyclohexyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
ChEMBLCHEMBL3781471
DrugBank
ZINCZINC000000956877
PDB chain5cqt 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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PDB5cqt Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140 I146 M149
Binding residue
(residue number reindexed from 1)		W46 P47 F48 L57 L59 N105 I111 M114
Annotation score1
Binding affinityMOAD: Kd=0.124uM
PDBbind-CN: -logKd/Ki=6.91,Kd=0.124uM
BindingDB: Kd=124nM,IC50=130nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5cqt, PDBe:5cqt, PDBj:5cqt
PDBsum5cqt
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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