Araújo Pedro M M, da Silva Luís Pinto, Esteves da Silva Joaquim C G
Centro de Investigacao em Química, Departamento de Química e Bioquímica, Faculdade de Ciência da Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal..
Med Chem. 2015;11(6):573-9. doi: 10.2174/1573406411666150209114952.
MK2 (or MAPKAPK2) was already known for its role in the inflammatory response, however recent studies indicate the involvement of this protein kinase in the DNA damage response mechanism. Within its kinase family the enzyme MK3 shows the highest identity with MK2. Here we report a theoretical study on the binding of two molecules, 05B and P4O, to the proteins MK2 and MK3. The data here obtained may shed light on the contribution of individual residues and binding site water molecules for the binding of potential inhibitors to these two kinases.
MK2（或丝裂原活化蛋白激酶相关蛋白激酶2）在炎症反应中的作用早已为人所知，然而最近的研究表明，这种蛋白激酶参与了DNA损伤反应机制。在其激酶家族中，MK3酶与MK2的同源性最高。在此，我们报告了关于两种分子05B和P4O与蛋白MK2和MK3结合的理论研究。此处获得的数据可能有助于揭示个别残基和结合位点水分子对潜在抑制剂与这两种激酶结合的贡献。
