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Automated prediction of CASP‐5 structures using the Robetta server
Author(s) -
Chivian Dylan,
Kim David E.,
Malmström Lars,
Bradley Philip,
Robertson Timothy,
Murphy Paul,
Strauss Charles E.M.,
Bonneau Richard,
Rohl Carol A.,
Baker David
Publication year - 2003
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.10529
Subject(s) - casp , computer science , protein structure prediction , fragment (logic) , threading (protein sequence) , decoy , context (archaeology) , sequence (biology) , algorithm , computational biology , data mining , protein structure , biology , genetics , biochemistry , receptor , paleontology
Robetta is a fully automated protein structure prediction server that uses the Rosetta fragment‐insertion method. It combines template‐based and de novo structure prediction methods in an attempt to produce high quality models that cover every residue of a submitted sequence. The first step in the procedure is the automatic detection of the locations of domains and selection of the appropriate modeling protocol for each domain. For domains matched to a homolog with an experimentally characterized structure by PSI‐BLAST or Pcons2, Robetta uses a new alignment method, called K*Sync, to align the query sequence onto the parent structure. It then models the variable regions by allowing them to explore conformational space with fragments in fashion similar to the de novo protocol, but in the context of the template. When no structural homolog is available, domains are modeled with the Rosetta de novo protocol, which allows the full length of the domain to explore conformational space via fragment‐insertion, producing a large decoy ensemble from which the final models are selected. The Robetta server produced quite reasonable predictions for targets in the recent CASP‐5 and CAFASP‐3 experiments, some of which were at the level of the best human predictions. Proteins 2003;53:524–533. © 2003 Wiley‐Liss, Inc.