Table 5. Enthalpic contribution to the binding energy.
| Complex | Key residues | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| M404 | V425 | S427 | A429 | A435 | I438 | G468 | Total | ||
| Api88 | A. baumannii DnaK | -33,17 (6%) | -4,71 (1%) | -45,73 (8%) | -27,10 (5%) | -4,78 (1%) | -9,35 (2%) | -2,60 (0%) | -549,58 |
| E. coli DnaK | -30,84 (7%) | -3,48 (1%) | -43,77 (10%) | -25,82 (6%) | -7,97 (2%) | -5,34 (1%) | -2,76 (1%) | -423,19 | |
| hHsp70 | -24,99 (5%) | -39,02 (8%) | -45,43 (10%) | -42,78 (9%) | -0,18 (0%) | -3,50 (1%) | -1,25 (0%) | -461,28 | |
| droso | A. baumannii DnaK | -51,10 (10%) | -11,54 (2%) | -39,38 (7%) | -20,17 (4%) | -10,94 (2%) | -8,37 (2%) | -1,40 (0%) | -529,30 |
| E. coli DnaK | -34,02 (7%) | -2,43 (0%) | -48,37 (9%) | -14,34 (3%) | -11,01 (2%) | -3,63 (1%) | 0,60 (0%) | -513,29 | |
| hHsp70 | -4,91 (1%) | -12,26 (3%) | -51,83 (11%) | -49,38 (10%) | -27,43 (6%) | 1,49 (0%) | -2,74 (1%) | -472,37 | |
| helio | A. baumannii DnaK | -26,25 (4%) | -26,73 (4%) | -43,44 (7%) | -24,01 (4%) | -13,32 (2%) | -3,03 (0%) | 1,03 (0%) | -623,49 |
| E. coli DnaK | -8,27 (1%) | -12,82 (2%) | -43,59 (7%) | -24,36 (4%) | -5,93 (1%) | -4,62 (1%) | 7,25 (-1%) | -627,85 | |
| hHsp70 | -12,83 (2%) | -0,22 (0%) | -25,97 (3%) | -30,43 (4%) | -0,08 (0%) | -1,60 (0%) | 0,00 (0%) | -819,03 | |
| onco | A. baumannii DnaK | -20,96 (4%) | -12,98 (3%) | -60,14 (12%) | -24,97 (5%) | -6,54 (1%) | -0,76 (0%) | -0,66 (0%) | -485,95 |
| E. coli DnaK | -20,00 (4%) | -11,00 (2%) | -54,98 (12%) | -18,39 (4%) | -8,84 (2%) | 0,38 (0%) | -2,89 (1%) | -464,65 | |
| hHsp70 | -22,42 (4%) | -10,15 (2%) | -68,33 (14%) | -40,30 (8%) | -1,18 (0%) | -8,54 (2%) | -7,33 (1%) | -500,45 | |
| pyrr | A. baumannii DnaK | -19,10 (4%) | -8,29 (2%) | -52,50 (11%) | -25,52 (5%) | -9,45 (2%) | -7,44 (2%) | -6,20 (1%) | -487,61 |
| E. coli DnaK | -39,03 (9%) | -3,07 (1%) | -40,94 (9%) | -28,60 (6%) | -6,98 (2%) | -6,25 (1%) | -2,38 (1%) | -458,42 | |
| hHsp70 | -6,84 (2%) | -12,61 (3%) | -44,22 (10%) | -41,97 (10%) | -9,49 (2%) | -5,98 (1%) | -0,37 (0%) | -434,77 | |
Energetic contribution to the ligand interaction of residues in the binding cavity. The percentage of each residue contribution to the total enthalpy is indicated in brackets. The more relevant values are highlighted in italic.