Forces and Kinetics of the Bacillus Subtilis Spore Coat Proteins CotY and CotX Binding to CotE Inspected by Single Molecule Force Spectroscopy.
Liu H, Krajcikova D, Wang N, Zhang Z, Wang H, Barak I, Tang J.
The journal of physical chemistry. B.J Phys Chem B.2016 Jan 28. [Epub ahead of print]
Spores are uniquely stable cell types that are produced when bacteria encounter nutrient limitations. Spores are encased in a complex multilayered coat, which provides protection against environmental insults. The spore coat of Bacillus subtilis is composed of around 70 individual proteins that are
Directly Binding Rather than Induced-Fit Dominated Binding Affinity Difference in (S)- and (R)-Crizotinib Bound MTH1.
Sun H, Chen P, Li D, Li Y1, Hou T.
Journal of chemical theory and computation.J Chem Theory Comput.2016 Jan 25. [Epub ahead of print]
As one of the most successful anticancer drugs, crizotinib is found to be efficient in the suppression of MTH1, a new therapeutic target for RAS-dependent cancers. Deep analysis shows that stereospecificity is prevalent in the binding of crizotinib to MTH1, where the target is more preferred to bind
Protein Structural Memory Influences Ligand Binding Mode(s) and Unbinding Rates.
Xu M1, Caflisch A1, Hamm P1.
Journal of chemical theory and computation.J Chem Theory Comput.2016 Feb 3. [Epub ahead of print]
The binding of small molecules (e.g., natural ligands, metabolites, and drugs) to proteins governs most biochemical pathways and physiological processes. Here, we use molecular dynamics to investigate the unbinding of dimethyl sulfoxide (DMSO) from two distinct states of a small rotamase enzyme, the