Structure of PDB 6cks Chain A Binding Site BS01

Receptor Information
>6cks 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]
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTWKHQFAWPFQQPVDAVKLN
LPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPG
DDIVLMAEALEKLFLQKINELPTEE
Ligand information
Ligand IDF5Y
InChIInChI=1S/C23H23N3O4S/c1-5-31(28,29)17-7-9-22(30-4)20(11-17)21-14-25(2)23(27)18-8-6-15(10-19(18)21)16-12-24-26(3)13-16/h6-14H,5H2,1-4H3
InChIKeyVFQXMHYHBXHDCR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CCS(=O)(=O)c1cc(c(cc1)OC)C2=CN(C)C(=O)c3c2cc(cc3)c4cn(nc4)C
CACTVS 3.385CC[S](=O)(=O)c1ccc(OC)c(c1)C2=CN(C)C(=O)c3ccc(cc23)c4cnn(C)c4
OpenEye OEToolkits 2.0.6CCS(=O)(=O)c1ccc(c(c1)C2=CN(C(=O)c3c2cc(cc3)c4cnn(c4)C)C)OC
FormulaC23 H23 N3 O4 S
Name4-[5-(ethylsulfonyl)-2-methoxyphenyl]-2-methyl-6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-1(2H)-one
ChEMBLCHEMBL4225212
DrugBank
ZINC
PDB chain6cks 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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PDB6cks Design, synthesis and biological evaluation of novel 4-phenylisoquinolinone BET bromodomain inhibitors.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		W81 P82 Q85 V87 D88 L92 N140 I146
Binding residue
(residue number reindexed from 1)		W38 P39 Q42 V44 D45 L49 N97 I103
Annotation score1
Binding affinityMOAD: ic50=0.015uM
PDBbind-CN: -logKd/Ki=7.82,Kd=0.015uM
BindingDB: IC50=15nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6cks, PDBe:6cks, PDBj:6cks
PDBsum6cks
PubMed29657099
UniProtO60885|BRD4_HUMAN Bromodomain-containing protein 4 (Gene Name=BRD4)

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