FASTDock: A Pipeline for Allosteric Drug Discovery.

Allostery is involved in innumerable biological processes and plays a fundamental role in human disease. Thus, the exploration of allosteric modulation is crucial for research on biological mechanisms and in the development of novel therapeutics. The development of small-molecule allosteric effectors can be used as tools to probe biological mechanisms of interest.

Conserved Conformational Dynamics Reveal a Key Dynamic Residue in the Gatekeeper Loop of Human Cyclophilins.

Cyclophilins are ubiquitous human enzymes that catalyze peptidyl-prolyl - isomerization in protein substrates. Of the 17 unique isoforms, five closely related isoforms (CypA-E) are found in various environments and participate in diverse cellular processes, yet all have similar structures and the same core catalytic function. The question is what key residues are behind the conserved function of these enzymes.