Structure of PDB 5crm Chain A Binding Site BS01

Receptor Information
>5crm 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 IDEB5
InChIInChI=1S/C15H16N2O3S/c1-3-16-21(19,20)13-9-8-12-14-10(13)6-5-7-11(14)15(18)17(12)4-2/h5-9,16H,3-4H2,1-2H3
InChIKeyAQNBGQLJCYVCBR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCNS(=O)(c2ccc1N(C(c3c1c2ccc3)=O)CC)=O
CACTVS 3.385CCN[S](=O)(=O)c1ccc2N(CC)C(=O)c3cccc1c23
OpenEye OEToolkits 1.9.2CCNS(=O)(=O)c1ccc2c3c1cccc3C(=O)N2CC
FormulaC15 H16 N2 O3 S
NameN,1-diethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
ChEMBLCHEMBL3780093
DrugBank
ZINCZINC000005598026
PDB chain5crm Chain A Residue 203 [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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PDB5crm Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation
Resolution1.99 Å
Binding residue
(original residue number in PDB)		W81 P82 F83 L92 L94 N140 I146
Binding residue
(residue number reindexed from 1)		W49 P50 F51 L60 L62 N108 I114
Annotation score1
Binding affinityMOAD: ic50=1.09uM
BindingDB: IC50=1090nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5crm, PDBe:5crm, PDBj:5crm
PDBsum5crm
PubMed26731490
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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