Abstract：
:Predicting function-related amino acids in proteins with unknown function or unknown allosteric binding sites in drug-targeted proteins is a task of paramount importance in molecular biomedicine. In this paper we introduce a simple, light and computationally inexpensive structure-based method to identify catalytic sites in enzymes. Our method, termed cutoff lensing, is a general procedure consisting in letting the cutoff used to build an elastic network model increase to large values. A validation of our method against a large database of annotated enzymes shows that optimal values of the cutoff exist such that three different structure-based indicators allow one to recover a maximum of the known catalytic sites. Interestingly, we find that the larger the structures the greater the predictive power afforded by our method. Possible ways to combine the three indicators into a single figure of merit and into a specific sequential analysis are suggested and discussed with reference to the classic case of HIV-protease. Our method could be used as a complement to other sequence- and/or structure-based methods to narrow the results of large-scale screenings.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Aubailly S,Piazza Fdoi
10.1038/srep14874subject
Has Abstractpub_date
2015-10-08 00:00:00pages
14874issn
2045-2322pii
srep14874journal_volume
5pub_type
杂志文章abstract：:An amendment to this paper has been published and can be accessed via a link at the top of the paper. ...
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pub_type： 已发布勘误
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