title: The effect of C-terminal helix on the stability of FF domain studied by molecular dynamics simulation.
abstract: To investigate the effect of C-terminal helix on the stability of the FF domain, we studied the native domain FF3-71 from human HYPA/FBP11 and the truncated version FF3-60 with C-terminal helix being deleted by molecular dynamics simulations with GROMACS package and GROMOS 43A1 force field. The results indicated that the structures of truncated version FF3-60 were evident different from those of native partner FF3-71. Compared with FF3-71, the FF3-60 lost some native contacts and exhibited some similar structural characters to those of intermediate state. The C-terminal helix played a major role in stabilizing the FF3-71 domain. To a certain degree, the FF domain had a tendency to form an intermediate state without the C-terminal helix. In our knowledge, this was the first study to examine the role of C-terminal helix of FF domain in detail by molecular dynamics simulations, which was useful to understand the three-state folding mechanism of the small FF domain.
authors.affiliation: Shandong Provincial Key Laboratory of Functional Macromolecular Biophysics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.|Department of Physics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.
authors.forename: Liling
authors.initials: L
authors.lastname: Zhao
authors.affiliation: Shandong Provincial Key Laboratory of Functional Macromolecular Biophysics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.|Department of Physics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.
authors.forename: Zanxia
authors.identifier: 0000-0002-8259-0918
authors.initials: Z
authors.lastname: Cao
authors.affiliation: Shandong Provincial Key Laboratory of Functional Macromolecular Biophysics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.|Department of Physics, Dezhou University, 566 University Rd. West, Dezhou 253023, China.
authors.forename: Jihua
authors.initials: J
authors.lastname: Wang
mesh_terms: D002352:Carrier Proteins / Q000737:chemistry* / Q000378:metabolism; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D017510:Protein Folding; D020033:Protein Isoforms / Q000737:chemistry / Q000378:metabolism; D055550:Protein Stability; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary
chemical_list: D002352:Carrier Proteins; C491404:PRPF40A protein, human; D020033:Protein Isoforms