Abstract:
:Disintegrins, small molecular weight proteins contained in the venom of vipers and rattlesnakes, are high-affinity and selectivity integrin antagonists. Disintegrins inhibitory epitope mainly consists in a tripeptide sequence localized in a mobile loop protruding from the protein core. RTS and/or KTS tripeptide characterizes the most recently discovered group of disintegrins that selectively block α1β1 integrin receptor. A NMR study dedicated to structure and dynamics properties of jerdostatin, an RTS disintegrin, demonstrated that the substitution of the native RTS with KTS motif impaired flexibility and inhibitory activity of the molecule. Here we add atomic details to the experimental profiles of jerdostatin and its R24K mutant by analyzing the dynamics behavior of the molecules through computational methods. For jerdostatin wild type, molecular dynamics simulations and essential dynamics analyses showed that Y31 residue acts as hinge element in the concerted motions involving the active loop and the C-terminal tail. R24 side chain ability to engage both cation-π and H-bond interactions with Y31 residue was found crucial for that breathing mechanism. Less significant loop-tail concerted motions were observed for the R24K mutant. The description at atomic resolution of jerdostatin dynamics is useful for decoding the influence of specific residues on disintegrin functional properties.
journal_name
Biopolymersjournal_title
Biopolymersauthors
Calvanese L,Falcigno L,D'Auria Gdoi
10.1002/bip.22578subject
Has Abstractpub_date
2015-03-01 00:00:00pages
158-66issue
3eissn
0006-3525issn
1097-0282journal_volume
103pub_type
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