CheShift-2: graphic validation of protein structures

MARTÍN OSVALDO A.; VILA J.A.; SCHERAGA H.A.

BIOINFORMATICS (OXFORD, ENGLAND)

OXFORD UNIV PRESS

Lugar: Oxford; Año: 2012 vol. 28 p. 1538 - 1539

1367-4803

The differences between observed and predicted 13Calpha chemical shifts can be used as a sensitive probe with which to detect possible local flaws in protein structures. For this reason we previously introduced CheShift, a Web server for protein structure validation. Now we present CheShift-2 in which a graphical user interface (GUI) is implemented to render such local flaws easily visible. A series of applications to 15 ensembles of conformations illustrates the ability of CheShift-2 to locate the main structural flaws rapidly and accurately on a per-residue basis. Because accuracy plays a central role in CheShift predictions, the treatment of histidine (His) is investigated here by exploring which form of His should be used in CheShift-2.