The small molecule JIB-04 disrupts O2 binding in the Fe-dependent histone demethylase KDM4A/JMJD2A.

Barbara CascellaSoon Goo LeeSukrit SinghJoseph M JezLiviu M Mirica

Published in: Chemical communications (Cambridge, England) (2018)

JIB-04, a specific inhibitor of the O2-activating, Fe-dependent histone lysine demethylases, is revealed to disrupt the binding of O2 in KDM4A/JMJD2A through a continuous O2-consumption assay, X-ray crystal structure data, and molecular docking.

Keyphrases

molecular docking
crystal structure
small molecule
dna methylation
molecular dynamics simulations
high resolution
dna binding
signaling pathway
high throughput
electronic health record
metal organic framework
protein protein
big data
gene expression
machine learning
transcription factor
data analysis