SUCCESSFUL AB-INITIO PREDICTION OF THE TERTIARY STRUCTURE OF NK-LYSINUSING MULTIPLE SEQUENCES AND RECOGNIZED SUPERSECONDARY STRUCTURAL MOTIFS

A simple approach to protein tertiary structure prediction is describe d, based on the assembly of recognized supersecondary structural fragm ents taken from highly resolved protein structures by using a simulate d annealing algorithm, The results of blind-testing this method on CAS P2 target T0042 (pig NK-lysin) are presented, The predicted structure had a Co root-mean-square deviation of only 6.2 Angstrom from the expe rimental structure (and less than 5.0 Angstrom over the first 66 resid ues), and clearly had the correct fold when judged by using a number o f objective measures, Despite the significant degree of success in thi s case, there is clearly much more development required before predict ions with the accuracy of a good homology model can be made with this kind of approach. (C) 1998 Wiley-Liss, Inc.