Average values of solvent-accessible surface area (SASA) and energy terms of individual calcium ions during MD simulations of VPR (283 K), PRK (300 K), and AQN (343 K) at the respective habitat temperatures of the source organisms.
| No. | Protein | Ca2+-binding site | SASA (Å2) | ΔΔGdslv-Caa (kcal mol−1) | ΔΔGprt-Cab (kcal mol−1) | ΔΔGtot-Cac (kcal mol−1) |
|---|---|---|---|---|---|---|
| Ca1 | VPR | P175, G177, D200 | 10.5 (3.8) | 28.6 (3.2) | −32.7 (3.5) | −4.1 (1.9) |
| Ca2 | VPR | D58, D61b, D62 | 4.9 (3.3) | 42.4 (2.9) | −68.5 (5.2) | −26.1 (3.1) |
| Ca3 | VPR | D11, D14, Q15, D20, N22 | 0.2 (0.8) | 59.6 (5.3) | −91.4 (9.1) | −31.8 (4.6) |
| Ca1 | PRK | P175, V177, D200 | 14.6 (8.2) | 30.3 (6.9) | −34.9 (7.0) | −4.6 (1.9) |
| Ca2 | PRK | T16, D260 | 35.7 (4.9) | 19.6 (1.9) | −27.8 (2.1) | −8.2 (1.3) |
| Ca1 | AQN | D11, D14, Q15, S20, S22 | 2.5 (3.0) | 63.2 (6.4) | −90.7 (8.4) | −27.4 (4.6) |
| Ca2 | AQN | V174, A177, T179, D200 | 13.8 (5.1) | 31.7 (3.6) | −39.5 (5.5) | −7.7 (3.3) |
a
The desolvation penalty term. SD is in parentheses.
b
The protein energy term. SD is in parentheses.
c
The total electrostatic free energy (or electrostatic strength). SD is in parentheses.