Figure 9.

Contributions to ligand–pocket E_inter for each of the seven residues in the pocket: (top) 3CJ4 and (bottom) 3CJ2. Vertical black lines represent the separation between the segments studied with the REG method: 2 segments for 3CJ4 and 4 segments for 3CJ2. In segment 1 for both systems, the strongest contributor is Met423, but its contribution wanes as the distance increases. Arg501 is the top contributor in segment 2 of 3CJ2 (responsible for the only hydrogen bond) but its contribution in 3CJ4, although important, is eclipsed by the other residues forming hydrogen bonds with 3CJ4 (His475 and Ser476). Residues His475 and Ser476 only have an important contribution when the extra chain of ligand 3CJ4 is present.