Mover created by Labonte JWLabonte@jhu.edu.
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.
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.
References and author information for the TautomerizeAnomerMover mover:
TautomerizeAnomerMover Mover's author(s): Jason W. Labonte, Department of Chemistry, Johns Hopkins University, Baltimore, MD [JWLabonte@jhu.edu]
<TautomerizeAnomerMover name="(&string;)" residue_selector="(&string;)" />