Jans Alzate-Morales - A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site

Version 1

      Publication Details (including relevant citation   information):

      Source: Chemical Physics   Letters Volume: 479 Issue:   1-3 Pages:   149-155 Published:   2009

      Times Cited: 3

      DOI: 10.1016/j.cplett.2009.08.020

      Abstract:

      The ONIOM method was applied to study the hydrogen bond   interactions between some CDK2 inhibitors and various models of   the active site in CDK2/CyclinA system. It was found that   according with the model’s size, a good description of the   molecular interactions inside the active site can be obtained.   From best model, it was possible to obtain a reliable correlation   between the total ONIOM energy and the biological activity   reported for compounds studied. The results show that H-bond   interaction energy is the principal component in this   protein–ligand interaction and residues Lys89 and Asp86 are   essential for great potency of compound NU6102.

      Address (URL): http://www.sciencedirect.com/science/article/pii/S000926140901001X