Author/Editor		Pristovšek, P; Kidrič, J; Hadži, D
Title		Bioactive conformations of small peptides: a method for selection of candidates based on conformations of active and inactive analogues and its application to muramyl dipeptide
Type		članek
Source		J Chem Inf Comput Sci
Vol. and No.		Letnik 35, št. 3
Publication year		1995
Volume		str. 633-9
Language		eng
Abstract		A method has been developed that selects a subset of candidates for the bioactive conformation based on the comparison of conformation clusters of the active and inactive ligands. Those conformations of the active ligand that cannot be reached by inactive ligands in spatially presenting preselected "target" atoms (conformations "unique" to the active ligand) are extracted. The method is applied to muramyl dipeptide (MDP); the selection of candidates was performed using two of its diastereomers that have no immunostimulative properties. A third diastereomer and a rigidified analogue, both inactive, and the protein-bound conformation of a related peptidoglycan containing the MurNAc-L-Ala-D-Glu sequence are used as test cases; the latter was found to be most similar to one member of the set of unique conformations of MDP.
Descriptors		ACETYLMURAMYL-ALANYL-ISOGLUTAMINE PEPTIDES AMINO ACID SEQUENCE BINDING SITES COMPUTERS MODELS, CHEMICAL MODELS, MOLECULAR MOLECULAR SEQUENCE DATA MOLECULAR STRUCTURE PEPTIDOGLYCAN PROTEIN CONFORMATION