title: Modelling of active forms of protein kinases: p38--a case study.
abstract: An active form of p38 protein kinase, belonging to the mitogen-activated protein kinases subfamily, has been designed based on crystallographically known structures of two other kinases, an active form of protein kinase A (PKA) and an inactive form of extracellular signal-regulated kinase 2 (ERK2). The modelling procedure is described. Its general scheme can also be applied to other kinases. The structure of the active forms of p38 and PKA is very similar in the region which binds the substrate. The ATP-binding mode is very similar in the active forms of all the three studied kinases. Models of the active forms allow for further studies on transphosphorylation processes at the molecular level, and modelling of inhibitors competitive with ATP and/or substrates.
authors.affiliation: Interdisciplinary Centre for Mathematical and Computational Modelling, Department of Biophysics, Warsaw University, Poland.
authors.forename: K
authors.initials: K
authors.lastname: Ginalski
authors.forename: B
authors.initials: B
authors.lastname: Lesyng
authors.forename: J
authors.initials: J
authors.lastname: Sowadski
authors.forename: M
authors.initials: M
authors.lastname: Wojciechowski
mesh_terms: D000255:Adenosine Triphosphate / Q000378:metabolism; D000595:Amino Acid Sequence; D001665:Binding Sites; D017871:Calcium-Calmodulin-Dependent Protein Kinases / Q000737:chemistry* / Q000378:metabolism; D002384:Catalysis; D020928:Mitogen-Activated Protein Kinases; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017386:Sequence Homology, Amino Acid; D048051:p38 Mitogen-Activated Protein Kinases
chemical_list: D000255:Adenosine Triphosphate; D017871:Calcium-Calmodulin-Dependent Protein Kinases; D020928:Mitogen-Activated Protein Kinases; D048051:p38 Mitogen-Activated Protein Kinases