Structure of PDB 6ckr Chain A Binding Site BS01

Receptor Information
>6ckr Chain A (length=125) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKL
NLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKP
GDDIVLMAEALEKLFLQKINELPTE
Ligand information
Ligand IDF5V
InChIInChI=1S/C21H20N4O3S/c1-24-13-20(15-5-4-6-17(9-15)23-29(3,27)28)19-10-14(7-8-18(19)21(24)26)16-11-22-25(2)12-16/h4-13,23H,1-3H3
InChIKeyXUAJCFLNMSRSIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc3C(=O)N(C)C=C(c4cccc(N[S](C)(=O)=O)c4)c3c2
OpenEye OEToolkits 2.0.6Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C
ACDLabs 12.01Cn1cc(cn1)c3cc2C(=CN(C(c2cc3)=O)C)c4cc(ccc4)NS(=O)(C)=O
FormulaC21 H20 N4 O3 S
NameN-{3-[2-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]phenyl}methanesulfonamide
ChEMBLCHEMBL4227902
DrugBank
ZINC
PDB chain6ckr 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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PDB6ckr Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 K91 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W39 P40 Q43 V45 D46 K49 L50 N98 I104
Annotation score1
Binding affinityMOAD: ic50=0.05uM
PDBbind-CN: -logKd/Ki=7.30,Kd=0.05uM
BindingDB: IC50=50nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6ckr, PDBe:6ckr, PDBj:6ckr
PDBsum6ckr
PubMed29657099
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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