D. A. Kretov, Kh. T. Kholmurodov, N. A. Koltovaya, “Molecular dynamics simulations of human kinase protein: the influence of a conserved glycine by serine substitution in the G-loop of a CDK2 active complex”, Mendeleev Commun., 2006, Volume 16, Issue 4,Pages <nobr>211

Molecular dynamics simulations of human kinase protein: the influence of a conserved glycine by serine substitution in the G-loop of a CDK2 active complex

D. A. Kretov^a, Kh. T. Kholmurodov^ab, N. A. Koltovaya^b

^a Joint Institute for Nuclear Research, Dubna, Moscow region, Russian Federation
^b State University 'Dubna', Dubna, Moscow Region, Russian Frderation

Abstract: We have performed the mutation analysis of functionally important structural elements for a cyclin dependent kinase protein via 2 ns molecular dynamics (MD) simulations of a crystal lattice of kinase active complex pT160-CDK2/cyclin A/ATP-Mg²⁺/substrate. Based on the MD simulation results we discuss the influence of the structural conformation changes on the kinase activity and molecular mechanism of regulation of phosphorylation.

Language: English

DOI: 10.1070/MC2006v016n04ABEH002337