We report a refinement in implicit water of the previously published solution structure of the Grb7-SH2 domain
bound to the erbB2 receptor peptide pY1139. Structure quality measures indicate substantial improvement, with residues
in the most favored regions of the Ramachandran plot increasing by 14 % and with WHAT IF statistics (Vriend, G. J.
Mol. Graph., 1990, 8(1), 52-56) falling closer to expected values for well-refined structures.
Keywords: Molecular dynamics simulations, NMR refinement, SH2 domain, water refinement, Grb7 protein, signaling pathways, breast cancer, tumor tissues, ligand-bound Grb7-SH2 domain, focal adhesion kinase (FAK)
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Published on: 02 July, 2012
Page: [832 - 838]