MetaData

Mover created by Labonte JWLabonte@jhu.edu.

Description

A Mover for tautomerizing the anomeric carbon of reducing-end saccharide residues.

Based on a given ResidueSelector and limited by a MoveMap, this carbohydrate-specific Mover selects applicable ("free") reducing-end saccharide residues (that is, not glycosides) at random and replaces them with their anomer. For example, α-sugars will be converted to β-sugars and vice versa. Reducing-end sugars tautomerize readily in aqueous solutions between the two isomeric forms, and it is generally not certain which form is preferred (if any) in sugar-binding proteins.

This could be considered an extremely limited design case; however, reducing ends readily tautomerize in solution, in contrast to other cases, in which residues do not readily mutate into others! It is generally not certain which form is preferred (if any) in sugar-binding proteins, and crystal structures sometimes arbitrarily assign one anomer over another when fitting density, so this Mover can assure that each anomer is sampled.

RosettaScripts Details

Autogenerated Tag Syntax Documentation:


This carbohydrate-specific Mover randomly selects a free reducing end (not a glycoside) and inverts the stereochemistry, swapping alpha anomers for beta and beta for alpha. (This could be considered an extremely limited design case; however, reducing ends readily tautomerize in solution, in contrast to other cases, in which residues do not readily mutate into others!) It is generally not certain which form is preferred (if any) in sugar-binding proteins, and crystal structures sometimes arbitrarily assign one anomer over another when fitting density, so this Mover can assure that each anomer is sampled.

<TautomerizeAnomerMover name="(&string;)" residue_selector="(&string;)" />
  • residue_selector: The name of a pre-defined ResidueSelector. The name of a previously declared residue selector or a logical expression of AND, NOT (!), OR, parentheses, and the names of previously declared residue selectors. Any capitalization of AND, NOT, and OR is accepted. An exclamation mark can be used instead of NOT. Boolean operators have their traditional priorities: NOT then AND then OR. For example, if selectors s1, s2, and s3 have been declared, you could write: 's1 or s2 and not s3' which would select a particular residue if that residue were selected by s1 or if it were selected by s2 but not by s3.