An assessment of catalytic residue 3D ensembles for the prediction of enzyme function

BMC Bioinformatics

Table 1 Numbers of TPs and sensitivity for different representations of catalytic sites and for scores to compare their poses

In the upper part, the column Method lists the performance reached for different representations of the catalytic sites. C_α and C_β indicate a representation restricted to the respective atoms, the centroid represents the full sidechain with one point in 3D. For EQUI(Y/F, I/L), Superpose3D considers the residue pairs Y, F and I, L as structurally equivalent. The second part of the table lists results deduced by using different scores for the 3D comparison of poses. For these cases, the all-atom mode of Superpose3D was used; for details see text

ISSN: 1471-2105