Table 2.
Computationally-generated alanine scanning mutagenesis variants.
| #N | Variation | Haddock Score | vdW (a.u.) | Elec (a.u.) | Desol (a.u.) | BSA (Å2) |
|---|---|---|---|---|---|---|
| 0 | WT | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 1 | I21A | −90.8 ± 4.8 | −54.4 ± 3.2 | −181.3 ± 10.7 | −0.1 ± 6.1 | 1720.2 ± 22.4 |
| 2 | E22A | −95.5 ± 5.5 | −56.2 ± 1.6 | −182.9 ± 11.8 | −2.7 ± 9.4 | 1728.6 ± 51.1 |
| 3 | E23A | −101 ± 6.2 | −53.9 ± 2.1 | −190.3 ± 20 | −9.1 ± 4.7 | 1717.7 ± 13.1 |
| 4 | Q24A | −93.4 ± 4 | −52.5 ± 1.3 | −203.1 ± 13.8 | −0.3 ± 2.6 | 1694.3 ± 13.6 |
| 5* | A25A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 6 | K26A | −101 ± 3.7 | −57.4 ± 1.1 | −207.2 ± 14.2 | −2.2 ± 6.2 | 1791.8 ± 16.7 |
| 7 | T27A | −92.1 ± 2.8 | −51.8 ± 4.8 | −192.7 ± 17 | −1.8 ± 5.5 | 1718 ± 37.5 |
| 8 | F28A | −84.9 ± 2.8 | −51.4 ± 1.8 | −218.9 ± 25.1 | 10.4 ± 5.4 | 1667.6 ± 34.8 |
| 9 | L29A | −95.7 ± 5.9 | −56 ± 2 | −201.1 ± 17.4 | 0.5 ± 5.2 | 1751.6 ± 24 |
| 10 | D30A | −77.4 ± 9 | −53 ± 4.3 | −108.9 ± 11.5 | −2.6 ± 9.7 | 1693.3 ± 52.6 |
| 11 | K31A | −89.4 ± 3.2 | −51.6 ± 1.7 | −164.1 ± 17.9 | −4.9 ± 5.1 | 1662.1 ± 16.6 |
| 12 | F32A | −92.8 ± 5.3 | −55.2 ± 2.1 | −188.6 ± 19.9 | 0.1 ± 5.5 | 1757.4 ± 30.6 |
| 13 | N33A | −101.1 ± 4.2 | −60 ± 5.1 | −192 ± 21.6 | −2.7 ± 6.3 | 1781.6 ± 45.9 |
| 14 | H34A | −84.8 ± 5.3 | −54.1 ± 3.8 | −170.7 ± 27 | 3.5 ± 7.3 | 1639.3 ± 40.7 |
| 15 | E35A | −86.3 ± 5.9 | −55.3 ± 3.4 | −183.1 ± 5.1 | 5.7 ± 4.2 | 1731.6 ± 12.6 |
| 16* | A36A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 17 | E37A | −91.2 ± 3.7 | −52.2 ± 1.1 | −176.9 ± 30.6 | −3.6 ± 7 | 1660.4 ± 22.9 |
| 18 | D38A | −86 ± 8.3 | −55.5 ± 2.2 | −174.8 ± 33.8 | 4.5 ± 4.2 | 1685.6 ± 53.2 |
| 19 | L39A | −95 ± 3.5 | −55.1 ± 4.1 | −187.6 ± 8.7 | −2.3 ± 7.8 | 1714.8 ± 43.2 |
| 20 | F40A | −100.5 ± 2.8 | −55.5 ± 1.6 | −202.6 ± 11.7 | −4.5 ± 3.5 | 1774.9 ± 19.1 |
| 21 | Y41A | −92.1 ± 4.3 | −52.7 ± 1.7 | −171.7 ± 17 | −5 ± 6.9 | 1687.3 ± 26.7 |
| 22 | Q42A | −94 ± 1.4 | −57 ± 1.1 | −174.8 ± 27.9 | −2 ± 7.7 | 1726.6 ± 24.9 |
| 23 | S43A | −96.1 ± 5.7 | −53.4 ± 1.8 | −194.9 ± 13.6 | −3.7 ± 7.3 | 1722.4 ± 18.5 |
| 24 | S44A | −96.7 ± 6.5 | −54.8 ± 4.6 | −195.9 ± 13 | −2.7 ± 7.4 | 1759.8 ± 54.4 |
| 25 | L45A | −92.4 ± 8.9 | −52.5 ± 1.4 | −179.1 ± 19.3 | −4.1 ± 6.5 | 1700.4 ± 32.6 |
| 26* | A46A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 27 | W48A | −103.2 ± 4.1 | −56.1 ± 2.5 | −196.2 ± 30.2 | −7.8 ± 3.8 | 1753.5 ± 15.3 |
| 28 | N49A | −106.7 ± 6.5 | −55.7 ± 2.3 | −206.7 ± 14.9 | −9.6 ± 5.7 | 1760.6 ± 33.3 |
| 29 | F72A | −92.9 ± 2.2 | −55.4 ± 1.7 | −188.7 ± 5.9 | 0.2 ± 2.8 | 1703.6 ± 33.8 |
| 30 | E75A | −93.6 ± 3.8 | −56.7 ± 2.9 | −198.6 ± 22.3 | 2.8 ± 7 | 1762.6 ± 54.2 |
| 31 | Q76A | −93.2 ± 2 | −54.3 ± 1.5 | −167.8 ± 31.8 | −5.3 ± 4.3 | 1746.5 ± 39.6 |
| 32 | S77A | −95.5 ± 5.5 | −58.4 ± 2.8 | −186.6 ± 16.5 | 0.2 ± 4.9 | 1737.3 ± 27.5 |
| 33 | T78A | −99 ± 4.1 | −55.2 ± 2 | −190.8 ± 38.5 | −5.6 ± 3.6 | 1795.4 ± 28.9 |
| 34 | L79A | −91.5 ± 2 | −57.3 ± 1.1 | −171.1 ± 26.9 | 0 ± 6.6 | 1702.9 ± 23.3 |
| 35* | A80A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 36 | Q81A | −100.3 ± 2.5 | −53.7 ± 3.3 | −192.3 ± 21.7 | −8.1 ± 1.6 | 1748.7 ± 31 |
| 37 | M82A | −85.9 ± 1.4 | −52.6 ± 2 | −172.6 ± 15.6 | 1.2 ± 4.2 | 1699.5 ± 41.1 |
| 38 | Y83A | −90.5 ± 5.8 | −53 ± 1.4 | −207.8 ± 16.8 | 4.1 ± 6.4 | 1715.2 ± 35.1 |
| 39 | P84A | −99 ± 2.1 | −56.1 ± 2.6 | −181.2 ± 25.8 | −6.6 ± 5.4 | 1735 ± 24.9 |
| 40 | M323A | −100.5 ± 3.9 | −57 ± 2.7 | −203.4 ± 19.4 | −2.9 ± 1.5 | 1744.1 ± 11.5 |
| 41 | T324A | −99.7 ± 4.7 | −54.9 ± 0.8 | −189.8 ± 26.4 | −6.9 ± 3.9 | 1726.7 ± 71 |
| 42 | Q325A | −94.3 ± 2 | −57.7 ± 1.7 | −193.5 ± 42.7 | 2.1 ± 8 | 1744 ± 44.3 |
| 43 | G326A | −93.8 ± 1.8 | −54.8 ± 1.4 | −198.4 ± 26.4 | 0.7 ± 6.4 | 1775.1 ± 18.9 |
| 44 | F327A | −100 ± 5.6 | −55.9 ± 3.7 | −170.8 ± 26.5 | −9.9 ± 8.2 | 1730.1 ± 44.5 |
| 45 | W328A | −102.9 ± 6 | −55.5 ± 1.5 | −188.5 ± 27.7 | −9.7 ± 7.4 | 1711.5 ± 9.6 |
| 46 | E329A | −91.3 ± 4.5 | −56.7 ± 2.1 | −186.4 ± 16.9 | 2.6 ± 4.7 | 1763.7 ± 24.1 |
| 47 | N330A | −102 ± 5.8 | −53.1 ± 1.9 | −196 ± 8.2 | −9.7 ± 2.4 | 1669.9 ± 9.8 |
| 48 | S331A | −101 ± 4.1 | −53.4 ± 1.4 | −180.2 ± 12.9 | −11.6 ± 2.7 | 1717 ± 27.6 |
| 49 | D350A | −95.6 ± 7.5 | −54.7 ± 3.8 | −184 ± 20.2 | −4.1 ± 1.2 | 1691.8 ± 47.5 |
| 50 | L351A | −98.3 ± 7.2 | −56.6 ± 3.5 | −192.1 ± 20.4 | −3.2 ± 7.6 | 1765.4 ± 23.3 |
| 51 | G352A | −102.9 ± 1.9 | −51.8 ± 2.7 | −185.9 ± 17 | −13.9 ± 4.1 | 1721 ± 53.6 |
| 52 | K353A | −93 ± 1.9 | −50.7 ± 3 | −160 ± 34.1 | −10.3 ± 4.7 | 1668.1 ± 28.4 |
| 53 | G354A | −104.2 ± 1.8 | −57.3 ± 2 | −179.6 ± 43.2 | −11 ± 8.7 | 1762.1 ± 37.1 |
| 54 | D355A | −96.4 ± 2 | −53.9 ± 1.9 | −207.4 ± 8 | −1 ± 2.8 | 1719 ± 16.3 |
| 55 | F356A | −92.6 ± 3.2 | −55.5 ± 1.4 | −198.8 ± 14.7 | 2.7 ± 2.5 | 1736 ± 24.2 |
| 56 | R357A | −101.9 ± 5.2 | −58.3 ± 0.9 | −199.5 ± 11.7 | −3.7 ± 6.1 | 1759.3 ± 41.2 |
| 57 | M383A | −105.6 ± 4.7 | −59.6 ± 3.1 | −197.5 ± 13.7 | −6.5 ± 7.5 | 1788.8 ± 25.8 |
| 58 | Y385A | −85.8 ± 5.9 | −52 ± 3.8 | −192.5 ± 12.1 | 4.7 ± 7.3 | 1718.9 ± 26.1 |
| 59* | A386A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 60* | A387A | −89.9 ± 5.2 | −54.7 ± 2.4 | −184.5 ± 9.3 | 1.7 ± 4 | 1729 ± 34.6 |
| 61 | Q388A | −93.1 ± 4.6 | −53.9 ± 4 | −168.1 ± 10.2 | −5.6 ± 4.8 | 1679.8 ± 43.6 |
| 62 | P389A | −104.3 ± 9.9 | −55.6 ± 5.2 | −198 ± 5.9 | −9.1 ± 9.3 | 1755.2 ± 61 |
| 63 | F390A | −92.1 ± 1.2 | −55.4 ± 2.9 | −190.7 ± 19.2 | 1.4 ± 4.2 | 1727.9 ± 26.5 |
| 64 | R393A | −106.3 ± 1 | −54.5 ± 3.4 | −201.1 ± 10.8 | −11.5 ± 3 | 1715.3 ± 43.5 |
| 65 | N61A | −101.3 ± 3.7 | −54.7 ± 1.9 | −191.1 ± 10.3 | −8.4 ± 3.1 | 1730.6 ± 45.6 |
| 66 | K68A | −98.9 ± 6 | −56.2 ± 3.8 | −182.1 ± 7.7 | −6.2 ± 5.3 | 1741.2 ± 56.9 |
| 67 | L97A | −94.9 ± 9 | −56.6 ± 3.8 | −176.9 ± 10.6 | −2.9 ± 6.7 | 1718 ± 50.5 |
| 68 | Q101A | −95.8 ± 7 | −54.5 ± 3.6 | −186.8 ± 31.2 | −3.9 ± 8.9 | 1736.7 ± 22.9 |
| 69 | W349A | −97.8 ± 3.5 | −55.2 ± 2.5 | −194.5 ± 11.1 | −3.7 ± 5 | 1732.4 ± 17.7 |
Table includes energetic calculations with HADDOCK. vdW–van der Waals interactions; Elec–electrostatic interactions; Desol–desolvation energy; BSA–buried surface area; a.u.–arbitrary units of energy. *mutations performed on wild-type alanine residues (positive controls).