Table 5.
Residues with a binding energy contribution of <−0.5 kcal/mol calculated by per-residue energy decomposition.
| DrugBank ID | Residues (Per-Residue Energy in kcal/mol) |
|---|---|
| DB00738 | His279 (−0.95), Val280 (−0.82), Cys281 (−0.58), His296 (−1.21), Cys297 (−0.77), Thr393 (−0.59), Asp435 (−1.64), Ser436 (−1.45), Cys437 (−1.77), Gln438 (−2.41), Gly439 (−1.60), Asp440 (−0.82), Ser441 (−1.22), Thr459 (−0.59), Ser460 (−0.55), Trp461 (−1.83), Gly462 (−0.88), Cys465 (−0.67), Tyr474 (−0.54) |
| DB03808 | His279 (−0.50), Val280 (−1.62), Cys281 (−0.62), His296 (−1.59), Cys297 (−0.97), Asp435 (−1.52), Ser436 (−1.52), Cys437 (−1.72), Gln438 (−2.08), Asp440 (−0.57), Ser441 (−0.97), Thr459 (−0.69), Trp461 (−1.68), Gly462 (−0.94), Ser463 (−0.54), Cys465 (−0.64) |
| DB05038 | His279 (−0.55), Val280 (−0.84), Cys281 (−0.73), His296 (−1.26), Cys297 (−0.70), Lys342 (−0.77), Thr393 (−0.85), Asp435 (−2.33), Ser436 (−2.87), Cys437 (−1.74), Gln438 (−2.55), Gly439 (−1.55), Asp440 (−0.75), Ser441 (−0.94), Trp461 (−1.05), Gly462 (−1.19), Ser463 (−0.86), Cys465 (−0.97) |
| DB05476 | Val280 (−0.61), His296 (−1.08), Asp435 (−2.98), Ser436 (−0.78), Cys437 (−1.44), Gln438 (−2.41), Gly439 (−0.89), Asp440 (−0.65), Ser441 (−1.45), Trp461 (−2.70), Gly462 (−0.97), Ser463 (−2.65), Gly464 (−1.91) |
| DB06472 | Val280 (−0.80), His296 (−1.04), Cys297 (−0.54), Asp435 (−1.31), Ser436 (−1.42), Cys437 (−2.00), Gln438 (−2.35), Gly439 (−0.90), Asp440 (−0.85), Ser441 (−0.94), Thr459 (−0.60), Trp461 (−1.19), Gly462 (−0.90), Ser463 (−0.64), Cys465 (−0.85) |
| DB06635 | Thr341 (−1.06), Lys342 (−0.60), Leu419 (−1.52), Asp435 (−3.64), Cys437 (−1.56), Gln438 (−1.68), Asp440 (−0.64), Thr459 (−0.51), Trp461 (−5.00), Gly462 (−1.53), Ser463 (−1.43), Gly464 (−1.22) |
| DB12120 | Lys342 (−0.65), Tyr416 (−0.60), Asp435 (−1.93), Ser436 (−0.86), Cys437 (−1.82), Gln438 (−3.67), Thr459 (−0.58), Trp461 (−3.70), Gly462 (−2.26), Ser463 (−1.89), Gly464 (−0.53), Cys465 (−0.65) |
| DB12598 | Val280 (−0.90), Cys281 (−0.59), His296 (−1.73), Cys297 (−0.85), Asp435 (−1.73), Ser436 (−1.54), Cys437 (−2.11), Gln438 (−2.48), Asp440 (−0.96), Ser441 (−1.31), Thr459 (−0.60), Trp461 (−1.40), Gly462 (−0.95), Ser463 (−0.91), Cys465 (−0.64) |
| DB13000 | His296 (−0.84), Asp435 (−0.71), Ser436 (−1.22), Cys437 (−2.18), Gln438 (−4.36), Gly439 (−1.32), Asp440 (−0.55), Ser441 (−1.10), Thr459 (−0.58), Trp461 (−1.69), Gly462 (−1.44), Ser463 (−1.58), Gly464 (−0.54), Cys465 (−0.91), Pro471 (−0.60) |
| DB13296 | His279 (−0.93), Val280 (−0.82), Cys281 (−0.80), His296 (−0.64), Asp435 (−1.65), Ser436 (−1.30), Cys437 (−1.99), Gln438 (−2.04), Gly439 (−1.49), Asp440 (−0.99), Ser441 (−1.25), Thr459 (−0.64), Trp461 (−1.58), Gly462 (−0.97), Cys465 (−0.56) |
| DB13729 | Val278 (−0.66), Val280 (−2.04), Cys281 (−0.74), His296 (−1.05), Cys297 (−0.70), Asp435 (−2.58), Ser436 (−0.69), Cys437 (−1.62), Gln438 (−1.40), Gly439 (−1.04), Asp440 (−0.95), Ser441 (−1.50), Thr459 (−0.69), Trp461 (−1.10), Gly462 (−0.72), Gly464 (−0.84) |
| DB14726 | Asp435 (−3.07), Ser436 (−0.76), Cys437 (−2.02), Gln438 (−3.05), Asp440 (−0.57), Thr459 (−0.64), Trp461 (−1.44), Gly462 (−1.63), Ser463 (−1.25), Gly464 (−0.52), Cys465 (−1.24), Val473 (−0.76), Tyr474 (−1.94) |
| DB14753 | His296 (−0.97), Asp435 (−2.48), Ser436 (−1.25), Cys437 (−2.10), Gln438 (−1.98), Gly439 (−0.67), Asp440 (−0.77), Ser441 (−0.69), Thr459 (−0.58), Trp461 (−1.44), Gly462 (−1.13), Gly464 (−0.66), Cys465 (−0.79) |
Note: The per-residue energy decomposition analysis was performed for residues within 6 Å to the initially docked poses based on the MD frames used for MM/GBSA-binding free energy calculations. Catalytic triad residues (His296, Asp345, and Ser441) are shown in bold and italic. Binding residues in the S1 pocket are shown in bold.