TY - JOUR T1 - Computer-Based Screening of Functional Conformers of Proteins A1 - Montiel Molina, Héctor Marlosti A1 - Millán-Pacheco, César A1 - Pastor, Nina A1 - del Rio, Gabriel Y1 - 2008/02/29 N2 - Author SummaryProteins participate in most of the doings of the cells through a variety of interactions. There is an intimate relationship between the function of a protein and its three-dimensional structure, but understanding this relationship remains an unsolved problem, in part due to the limited information on protein structures bound to other biological molecules. On the other hand, thousands of protein structures in the unbound or free form, are made public every year and these differ from those of the bound structures. How to predict the protein structure in the bound form may assist researchers in understanding the structure/function relationship. Here we report that protein structures bound to other molecules tend to present, as central amino acids, those that are critical for binding other molecules. This feature allowed us to identify the protein structures known to be involved in protein interactions from a screening of thousands of structures derived from the free form. JF - PLOS Computational Biology JA - PLOS Computational Biology VL - 4 IS - 2 UR - https://doi.org/10.1371/journal.pcbi.1000009 SP - e1000009 EP - PB - Public Library of Science M3 - doi:10.1371/journal.pcbi.1000009 ER -