Journal
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 33, Issue 6, Pages 597-603Publisher
SPRINGER
DOI: 10.1007/s10822-019-00204-0
Keywords
Molecular dynamics; Lck kinase; Src kinases; Activation pathways; Conformational equilibria
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Funding
- Sapienza, University of Rome (Progetto di Ateneo 2018)
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Here we report the description of the conformational pathways connecting the Lck active and inactive states by means of all-atoms molecular dynamics simulations coupled to an enhancing sampling methodology. By such an approach, we describe the major structural determinants characterizing these large conformational transitions and compare such pathways to those obtained for a similar kinase, i.e. c-Src. Our results show that both the activation and deactivation processes could follow distinct pathways, differentiated by the order by which the A-loop and the C-helix regions rearrange.
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