Ontology highlight
ABSTRACT:
SUBMITTER: Chen K
PROVIDER: S-EPMC4140456 | biostudies-literature | 2014 Aug
REPOSITORIES: biostudies-literature
Chen Kai K Zhang Xiaoxiao X Wu Yun-Dong YD Wiest Olaf O
Journal of the American Chemical Society 20140807 33
Histone deacetylases (HDACs) have found intense interest as drug targets for a variety of diseases, but there is disagreement about basic aspects of the inhibition and mechanism of HDACs. QM/MM calculations of HDAC8 including a large QM region provide a model that is consistent with the available crystal structures and structure-activity relationships of different HDAC inhibitors. The calculations support a spontaneous proton transfer from a hydroxamic acid to an active site histidine upon bindi ...[more]