TABLE 2.

Composition of the S_c and S_e binding sites of vSGLT and PutP

The binding site residues in vSGLT and PutP are based on the clusters with averagely more favored MM/GBSA binding energy, i.e., clusters 2 and 3 for vSGLT and clusters 1 and 3 for PutP. Residues within 4.5 Å of the ligand in >50% of the frames in each cluster are listed here.

* The S1 residues of LeuT are highlighted in cyan (see Fig. 1).