Table 3.
Residue | Svdw | Bvdw | Tvdw | Sele | Bele | Tele | SGB | BGB | TGB | TSUR | TGBTOT |
---|---|---|---|---|---|---|---|---|---|---|---|
WT-SWCNT | |||||||||||
Arg08 | −2.82 | −0.14 | −2.96 | −1.41 | 0.03 | −1.38 | 2.74 | 0.06 | 2.80 | −0.22 | −1.77 |
Leu23[b] | −0.80 | −0.11 | −0.91 | 0.01 | −0.01 | 0.00 | 0.07 | 0.04 | 0.11 | −0.05 | −0.85 |
Gly27 | 0.00 | −2.29 | −2.29 | 0.00 | −0.17 | −0.17 | 0.00 | 1.04 | 1.04 | −0.10 | −1.51 |
Ala28 | −0.83 | −1.79 | −2.62 | −0.01 | −0.03 | −0.04 | −0.04 | 0.06 | 0.02 | −0.17 | −2.81 |
Gly49 | 0.00 | −2.35 | −2.35 | 0.00 | −0.23 | −0.23 | 0.00 | 1.52 | 1.52 | −0.12 | −1.19 |
Ile50 | −2.45 | −1.83 | −4.28 | 0.00 | −0.23 | −0.23 | 0.11 | 0.24 | 0.35 | −0.19 | −4.07 |
Pro81[b] | −0.82 | −0. 23 | −1.05 | 0.15 | −0.05 | 0.10 | 0.04 | 0.03 | 0.07 | −0.07 | −0.95 |
Val82 | −0.93 | −0. 19 | −1.12 | 0.03 | −0.08 | −0.05 | 0.04 | 0.12 | 0.16 | −0.06 | −1.07 |
Ile84 | −1.67 | −0.13 | −1.80 | 0.06 | −0.03 | 0.03 | −0.05 | 0.04 | −0.01 | −0.12 | −1.91 |
Arg08’ | −2.73 | −0.07 | −2.80 | 0.54 | 0.01 | 0.55 | 1.09 | 0.06 | 1.15 | −0.25 | −1.36 |
Leu23’ | −1.48 | −0.11 | −1.59 | 0.07 | −0.04 | 0.03 | 0.01 | 0.03 | 0.04 | −0.04 | −1.56 |
Gly27’ | 0.00 | −1.72 | −1.72 | 0.00 | 0.23 | 0.23 | 0.00 | 0.09 | 0.09 | −0.09 | −1.48 |
Ala28’ | −0.69 | −1.54 | −2.23 | 0.00 | 0.09 | 0.09 | −0.05 | 0.32 | 0.27 | −0.13 | −1.99 |
Asp29’[b] | −0.38 | −0.51 | −0.89 | −0.02 | −0.01 | −0.03 | 0.19 | 0.04 | 0.23 | −0.06 | −0.75 |
Gly49’[b] | 0.00 | −1.29 | −1.29 | 0.00 | 0.12 | 0.12 | 0.00 | 0.50 | 0.50 | −0.10 | −0.88 |
Ile50’ | −2.32 | −1.30 | −3.62 | 0.08 | −0.08 | 0.00 | 0.03 | 0.30 | 0.33 | −0.18 | −3.47 |
Pro81’ | −1.49 | −1.03 | −2.52 | 0.27 | −0. 16 | 0.11 | −0.05 | 0.44 | 0.39 | −0.21 | −2.02 |
Val82’ | −1.88 | −0.64 | −2.52 | 0.14 | −0.13 | 0.01 | 0.10 | 0.22 | 0.32 | −0.17 | −2.35 |
Ile84’ | −1.94 | −0.14 | −2.08 | 0.07 | −0.06 | 0.01 | −0.03 | 0.05 | 0.02 | −0.11 | −2.15 |
I50V-SWCNT | |||||||||||
Leu23 | −1.41 | −0.10 | −1.51 | 0.05 | −0.05 | 0.00 | 0.02 | 0.05 | 0.07 | −0.10 | −1.53 |
Gly27 | 0.00 | −1.66 | −1.66 | 0.00 | −0. 03 | −0. 03 | 0.00 | 0.39 | 0.39 | −0.06 | −1.36 |
Ala28 | −0.77 | −1.65 | −2.42 | −0.01 | 0.11 | 0.10 | −0.05 | 0.52 | 0.47 | −0.11 | −1.96 |
Asp29 | −1.29 | −0.90 | −2.19 | −0.99 | −0.07 | −1.06 | 1.24 | 0.18 | 1.42 | −0.16 | −1.99 |
Val50 | −2.10 | −1.87 | −3.97 | 0.05 | −0.11 | −0.06 | 0.30 | 0.48 | 0.78 | −0.16 | −3.41 |
Pro81 | −1.45 | −0. 50 | −1.95 | 0.19 | −0.03 | 0.16 | 0.04 | 0.12 | 0.16 | −0.16 | −1.79 |
Val82 | −1.40 | −0.43 | −1.83 | 0.06 | −0. 10 | −0.04 | 0.07 | 0.19 | 0.26 | −0.15 | −1.75 |
Ile84 | −1.89 | −0.15 | −2.03 | 0.08 | −0.05 | 0.03 | −0.02 | 0.07 | 0.05 | −0.17 | −2.13 |
Arg08’[b] | −2.02 | −0.06 | −2.08 | 0.21 | 0.03 | 0.24 | 1.04 | 0.05 | 1.09 | −0.18 | −0.93 |
Leu23’ | −1.43 | −0.11 | −1.54 | 0.08 | −0.04 | 0.03 | −0.01 | 0.05 | 0.04 | −0.08 | −1.53 |
Ala28’ | −0.08 | −0.95 | −1.03 | −0.01 | 0.07 | 0.06 | −0.01 | −0.03 | −0.4 | −0.08 | −1.08 |
Asp29’[b] | −0.69 | −0.35 | −1.04 | −0.04 | −0.07 | −0.11 | 0.47 | −0.01 | 0.46 | −0.10 | −0.85 |
Gly49’ | 0.0 | −2.28 | −2.28 | 0.0 | −0.09 | −0.09 | 0.0 | 1.1 | 1.1 | −0.09 | −1.36 |
Val50’ | −1.91 | −1.53 | −3.44 | −0.09 | 0.06 | −0.03 | 0.18 | 0.13 | 0.31 | −0.17 | −3.33 |
Pro81’ | −1.49 | −0.49 | −1.98 | 0.20 | −0.06 | 0.14 | 0.12 | 0.08 | 0.20 | −0.13 | −1.77 |
Val82’ | −1.56 | −0.40 | −1.96 | 0.08 | −0.09 | −0.01 | 0.06 | 0.17 | 0.22 | −0.13 | −1.87 |
Ile84’ | −1.85 | −0.14 | −1.99 | 0.08 | −0.05 | 0.03 | −0.06 | 0.05 | −0.01 | −0.15 | −2.11 |
V82A-SWCNT | |||||||||||
Arg08 | −2.14 | −0.07 | −2.21 | 0.25 | 0.03 | 0.28 | 0.95 | 0.05 | 1.00 | −0.22 | −1.15 |
Leu23 | −1.64 | −0.11 | −1.75 | 0.07 | −0.02 | 0.05 | 0.07 | 0.05 | 0.12 | −0.16 | −1.76 |
Gly27[b] | 0.0 | −1.08 | −1.08 | 0.0 | 0.12 | 0.12 | 0.00 | 0.02 | 0.02 | −0.04 | −0.98 |
Ala28 | −0.68 | −0.96 | −1.65 | −0.01 | 0.11 | 0.10 | −0.04 | 0.13 | 0.08 | −0.18 | −1.64 |
Ile50 | −2.32 | −1.58 | −3.90 | 0.09 | −0.11 | −0.02 | 0.13 | 0.37 | 0.50 | −0.16 | −3.57 |
Pro81 | −1.71 | −0. 98 | −2.69 | 0.22 | −0.14 | 0.08 | −0.01 | 0.51 | 0.50 | −0.21 | −2.32 |
Ala82 | −0.77 | −0. 70 | −1.47 | 0.01 | −0.04 | −0.03 | −0.02 | 0.23 | 0.21 | −0.10 | −1.39 |
Ile84 | −1.83 | −0.12 | −1.95 | 0.09 | −0.07 | 0.02 | −0.06 | 0.07 | 0.01 | −0.17 | −2.12 |
Gly27’ | 0.00 | −2.03 | −2.03 | 0.00 | −0.08 | −0.08 | 0.00 | 0.34 | 0.34 | −0.08 | −1.86 |
Ala28’ | −0.80 | −1.82 | −2.62 | 0.01 | −0.04 | −0.03 | −0.05 | 0.57 | 0.51 | −0.09 | −2.23 |
Asp29’ | −1.70 | −1.09 | −2.79 | −0.83 | −0.08 | −0.91 | 0.99 | 0.31 | 1.29 | −0.17 | −2.59 |
Gly48’[b] | 0.00 | −2.23 | −2.23 | 0.00 | 0.23 | 0.23 | 0.00 | 1.27 | 1.27 | −0.10 | −0.92 |
Gly49’ | 0.00 | −2.80 | −2.80 | 0.00 | −0.19 | −0.19 | 0.00 | 1.25 | 1.25 | −0.10 | −1.85 |
Ile50’ | −2.31 | −1.72 | −4.03 | 0.08 | 0.00 | 0.08 | 0.09 | 0.13 | 0.22 | −0.18 | −3.92 |
Phe53’[b] | −0.97 | −0.11 | −1.08 | 0.02 | 0.01 | 0.03 | 0.15 | 0.08 | 0.23 | −0.14 | −0.96 |
Pro81’ | −0.94 | −0.53 | −1.47 | −0.04 | −0. 05 | −0.09 | 0.19 | 0.02 | 0.21 | −0.09 | −1.44 |
Ala82’[b] | −0.29 | −0.86 | −1.15 | −0.02 | −0.08 | −0.10 | 0.01 | 0.36 | 0.37 | −0.07 | −0.94 |
Ile84’ | −2.04 | −0.21 | −2.25 | 0.08 | −0.03 | 0.05 | −0.04 | 0.04 | 0.00 | −0.15 | −2.35 |
I84V-SWCNT | |||||||||||
Gly27 | 0.00 | −1.76 | −1.76 | 0.00 | 0. 00 | 0. 00 | 0.00 | 0.25 | 0.25 | −0.15 | −1.66 |
Ala28 | −0.32 | −0.96 | −1.28 | −0.01 | 0.11 | 0.10 | −0.01 | 0.14 | 0.13 | −0.16 | −1.21 |
Gly49 | −0.00 | −1.65 | −1.65 | 0.00 | 0.06 | 0.06 | 0.00 | 0.58 | 0.55 | −0.11 | −1.15 |
Ile50 | −2.39 | −1.13 | −3.52 | 0.04 | −0.06 | −0.02 | 0.03 | 0.27 | 0.30 | −0.17 | −3.41 |
Pro81 | −1.57 | −0. 46 | −2.03 | 0.20 | −0.11 | 0.09 | −0.04 | 0.23 | 0.19 | −0.18 | −1.93 |
Val82[b] | −0.60 | −0.14 | −0.74 | 0.07 | −0.04 | 0.03 | −0.07 | 0.08 | 0.01 | −0.15 | −0.85 |
Arg08’ | −2.46 | −0.09 | −2.55 | 0.09 | −0.17 | −0.08 | 0.25 | 1.43 | 1.68 | −0.18 | −1.13 |
Leu23’ | −1.55 | −0.13 | −1.68 | 0.07 | −0.02 | 0.05 | 0.03 | 0.02 | 0.05 | −0.13 | −1.71 |
Gly27’ | 0.00 | −1.75 | −1.75 | 0.00 | 0.09 | 0.09 | 0.00 | 0.26 | 0.26 | −0.12 | −1.52 |
Ala28’ | −0.68 | −1.65 | −2.33 | −0.03 | 0.12 | 0.09 | −0.06 | 0.35 | 0.29 | −0.13 | −2.08 |
Asp29’ | −1.04 | −0.76 | −1.80 | 0.02 | −0.05 | 0.03 | 0.37 | 0.11 | 0.48 | −0.15 | −1.44 |
Ile47’ | −1.58 | −0.41 | −1.99 | 0.05 | 0.01 | 0.06 | −0.01 | 0.15 | 0.14 | −0.17 | −1.96 |
Gly48’[b] | 0.00 | −2.16 | −2.16 | 0.00 | −0.09 | −0.09 | 0.00 | 1.41 | 1.41 | −0.14 | −0.98 |
Gly49’ | 0.00 | −2.23 | −2.23 | 0.00 | −0.21 | −0.21 | 0.00 | 1.14 | 1.14 | −0.10 | −1.40 |
Ile50’ | −2.37 | −1.55 | −3.92 | 0.04 | −0.07 | −0.03 | 0.11 | 0.18 | 0.29 | −0.19 | −3.85 |
Pro81’ | −1.23 | −0.44 | −1.67 | 0.15 | −0. 05 | 0.10 | 0.02 | 0.11 | 0.13 | −0.14 | −1.58 |
Val82’ | −1.36 | −0.47 | −1.83 | 0.06 | −0.07 | −0.01 | 0.08 | 0.16 | 0.24 | −0.11 | −1.71 |
Val84’ | −1.05 | −0.13 | −1.18 | 0.17 | −0.05 | 0.12 | 0.07 | 0.08 | 0.15 | −0.12 | −1.03 |
Energies shown as contributions from van der Waals energy (vdw), electrostatic energy (ele), polar solvation energy (GB), the non-polar solvation energy (SUR) of side chain atoms (S), backbone atoms (B), and the sum of them, total (T) of protein-inhibitor complex. Only residues of |ΔG| ≥ 1.0 kcal /mol were listed (except few [b]). All values are given in kcal/mol.