Abstract:
:Nerve growth factor (NGF) mimics play an important role for therapies that target the receptor tyrosine kinase A (trkA). The N-terminal fragment of the NGF (N-term@NGF) was previously demonstrated to be an important determinant for affinity and specificity in the binding to trkA. Here we use a variety of computational tools (contact surface analysis and free energy predictions) to identify residues playing a key role for the binding to the receptor. Molecular dynamics simulations are then used to investigate the stability of complexes between trkA and peptides mimicking N-term@NGF. Steered molecular dynamics calculations are finally performed to investigate the process of detaching the peptide from the receptor. Three disruptive events are observed, the first involving the breaking of all intermolecular interactions except two salt bridges, which break subsequently.
journal_name
Biophys Jjournal_title
Biophysical journalauthors
Berrera M,Cattaneo A,Carloni Pdoi
10.1529/biophysj.106.083519subject
Has Abstractpub_date
2006-09-15 00:00:00pages
2063-71issue
6eissn
0006-3495issn
1542-0086pii
S0006-3495(06)71922-1journal_volume
91pub_type
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