Table 1.
MM-PBSA relative binding energy values for the S-peptide in the human α4β2, human α7, and muscle-like αβγδ nAChR from T. californica
| Average ΔGbind for the complexes (kJ/mol) |
|||
|---|---|---|---|
| α4β2 | α7 | αβγδ | |
| First pocket | −215.9 (80.4) | −184.5 (24.3) | −374.3 (98.5) |
| Second pocket | −215.7 (55.7) | −114.9 (46.6) | −391.5 (75.8) |
Numbers in brackets represent the SDs. Note that the values reported in this table are averaged over all replicates (see Table S1 for the ΔGbind for the individual replicates) and do not contain the entropic contribution to the binding energy.