Design criteria for molecular mimics of fragments of the beta-turn. 2. C alpha-C beta bond vector analysis.
In a previous paper, we have shown the utility of cluster analysis for identifying patterns in the way the C alpha atoms of fragments of the beta-turn are distributed in three dimensions. This work has been extended to the C alpha-C beta bond vectors of 2- and 3-side-chain fragments. Again, distinct patterns emerge and 10 and 12 classes of vector orientation have been identified for the 2- and 3-vector problem, respectively. These clusters of vector distribution provide an optimal reduced set of design criteria for the de novo generation of novel peptidomimetics for fragments of the beta-turn.
Garland
S L
SL
Department of Pharmacology, University of Cambridge, U.K.
Dean
P M
PM
D002244:Carbon / Q000737:chemistry*; D016000:Cluster Analysis; D015195:Drug Design; D018716:Molecular Mimicry; D010455:Peptides / Q000737:chemistry*; D011487:Protein Conformation
D010455:Peptides; D002244:Carbon