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HotSpot Wizard 3.0: web server for automated design of mutations and smart libraries based on sequence input information.

Abstract：

:HotSpot Wizard is a web server used for the automated identification of hotspots in semi-rational protein design to give improved protein stability, catalytic activity, substrate specificity and enantioselectivity. Since there are three orders of magnitude fewer protein structures than sequences in bioinformatic databases, the major limitation to the usability of previous versions was the requirement for the protein structure to be a compulsory input for the calculation. HotSpot Wizard 3.0 now accepts the protein sequence as input data. The protein structure for the query sequence is obtained either from eight repositories of homology models or is modeled using Modeller and I-Tasser. The quality of the models is then evaluated using three quality assessment tools-WHAT_CHECK, PROCHECK and MolProbity. During follow-up analyses, the system automatically warns the users whenever they attempt to redesign poorly predicted parts of their homology models. The second main limitation of HotSpot Wizard's predictions is that it identifies suitable positions for mutagenesis, but does not provide any reliable advice on particular substitutions. A new module for the estimation of thermodynamic stabilities using the Rosetta and FoldX suites has been introduced which prevents destabilizing mutations among pre-selected variants entering experimental testing. HotSpot Wizard is freely available at http://loschmidt.chemi.muni.cz/hotspotwizard.

journal_name

Nucleic Acids Res

journal_title

Nucleic acids research

authors

Sumbalova L,Stourac J,Martinek T,Bednar D,Damborsky J

doi

10.1093/nar/gky417

subject

Has Abstract

pub_date

2018-07-02 00:00:00

pages

W356-W362

issue

W1

eissn

0305-1048

issn

1362-4962

pii

5001543

journal_volume

46

pub_type

杂志文章

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