TABLE 1.
Crystal structures studied in this work
| Complex | PDB code | Interface surface area (Å2) | Complex charge | Charge of the free monomers | Experimental δΔΔG(I)/δln[I] [kcal/mol2] | Calculated with LPB δΔΔGel(I)/δln[I] [kcal/mol2] | Calculated with NLBP δΔΔGel(I)/δln[I] [kcal/mol2] |
|---|---|---|---|---|---|---|---|
| E9Dnase-Im9 (10) (B-A) | 1EMV | 1465 | −3 | B = +5; A = −8 | 2.17 | 1.29 | 1.31 |
| Barnase-Barstar (8) (A-D) | 1BRS | 1585 | −4 | A = +2; D = −6 | 0.96 | 0.67 | 0.74 |
| Thrombin-Hirudin (54) (H-I) | 4HTC | 2748 | −4 | H = +3; I = −7 | 0.82 | 0.90 | 1.29 |
| Tem_1-Blip (55) (A-B) | 1JTG | 3168 | −6 | A = −6; B = 0 | 0.40 | 0.38 | 0.34 |
| Amy2-Basi (6) (A-C) | 1AVA | 2275 | −6 | A = −4; C = −2 | 0.35 | 0.37 | 0.34 |
| Hemoglobin tetramer (56) (AB-CD) | 1A3N | 3540 | +2 | AB = CD = +1 | 0.16 | 0.23 | 0.27 |
| Lactoglobulin dimer (57) (A-B) | 1BEB | 1167 | +26 | A = B = +13 | −1.62 | −0.82 (−2.48) | −0.53 (−1.53) |
The corresponding letter (chain letter) for each monomer in the complex is indicated in parentheses in column 1. The salt in all cases was NaCl. In case of lactoglobulin dimer, the results obtained with all acidic groups neutral are shown in parentheses in columns 2–7.