Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop.

ABSTRACT: A quantum mechanical (QM) method rooted on density functional theory (DFT) has been employed to determine conformations of the methane-thiosulfonate spin label (MTSL) attached to a fragment extracted from the activation loop of Aurora-A kinase. The features of the calculated energy surface revealed low energy barriers between isoenergetic minima, and the system could be described in a population of 76 rotamers that can be also considered for other systems since it was found that the [Formula: see text], [Formula: see text] and [Formula: see text] do not depend on the previous two dihedral angles. Conformational states obtained were seen to be comparable to those obtained in the α-helix systems studied previously, indicating that the protein backbone does not affect the torsional profiles s

SUBMITTER: Concilio MG 

PROVIDER: S-EPMC4805727 | biostudies-literature | 2016

REPOSITORIES: biostudies-literature