Table 3 HADDOCK predicted docking results between human ACE2 and RBD complexes of variant of concern and original Wuhan strain in USA
Protein -protein complex | Date of sample collected | HADDOCK Score (Kcal/mol) | Cluste Size | Z-Score | Binding affinity ΔG (kcal mol-1) | Dissociation Constant Kd (M) at ℃ |
|---|---|---|---|---|---|---|
Wuhan | 01-12-2019 | -89.5 +/- 1.8 | 86 | -1.5 | -12.9 | 3.7E-10 |
A-P518T | 30-01-2021 | -112.6 +/- 12.3 | 42 | -2.1 | -15.1 | 7.7E-12 |
A-Y498N | 02-02-2021 | -64.8 +/- 5.6 | 36 | -1.2 | -13 | 2.8E-10 |
A-G444V | 08-02-2021 | -108.8 +/- 6.1 | 54 | -2 | -13 | 3E-10 |
A- F426S | 24-02-2021 | -97.4 +/- 9.5 | 24 | -2.1 | -14.3 | 3.3E-11 |
A-E484K | 02-03-2021 | -100.1 +/- 5.8 | 37 | -2.6 | -13.9 | 6.6E-11 |
A-R400S | 10-03-2021 | -88.9 +/- 2.4 | 59 | -1 | -12.1 | 1.4E-09 |
A-R343T | 18-03-2021 | -88.0 +/- 7.1 | 12 | -1.5 | -13.1 | 2.7E-10 |
A-S491P | 22-04-2021 | -73.9 +/- 5.0 | 32 | -2.1 | -14 | 5.2E-11 |
A-L438R | 28-04-2021 | -89.5 +/- 3.3 | 33 | -2.5 | -13.5 | 1.3E-10 |
A-N437K | 17-06-2021 | -73.7 +/- 4.5 | 27 | -1.5 | -13.1 | 2.5E-10 |
A-H516Y | 28-06-2021 | -67.4 +/- 4.9 | 19 | -1.6 | -10.9 | 0.000000011 |
A-Q490R | 20-07-2021 | -84.0 +/- 7.4 | 63 | -1.4 | -12.9 | 3.3E-10 |
A-F487S | 20-07-2021 | -93.8 +/- 3.2 | 163 | -1.4 | -13.1 | 2.7E-10 |
A-A517S | 02-07-2021 | -81.3 +/- 5.0 | 34 | -1.9 | -13.7 | 8.3E-11 |
A-E403Q | 04-08-2021 | -83.4 +/- 7.3 | 24 | -1.8 | -13.2 | 2.1E-10 |
A-K441M | 09-09-2021 | -99.1 +/- 0.7 | 152 | -1.7 | -13.7 | 8.7E-11 |
A-Y486H | 09-09-2021 | -101.0 +/- 8.5 | 13 | -1.4 | -13 | 2.8E-10 |
B-E484K B-N501Y | 09-10-2020 | -96.6 +/- 6.8 | 46 | -2.3 | -12 | 1.6E-09 |
B-N501K | 13-05-2021 | -85.0 +/- 11.0 | 16 | -1.5 | -13.1 | 2.3E-10 |
B-G339V | 09-10-2020 | -96.4 +/- 12.5 | 4 | -1.2 | -16.9 | 4E-13 |
G- E484K G- N501Y | 15-03-2020 | -72.8 +/- 3.0 | 90 | -1.5 | -10.6 | 0.000000016 |
G-K417T | 06-07-2021 | -64.4 +/- 9.7 | 25 | -1.9 | -12.5 | 6.6E-10 |
G-D427N | 27-04-2021 | -63.4 +/- 1.9 | 100 | -0.7 | -11.8 | 2.2E-09 |
G-T323I | 28-04-2021 | -90.5 +/- 3.9 | 51 | -1.5 | -11.3 | 5.5E-09 |
D-L452R | 17-05-2021 | -95.0 +/- 3.0 | 73 | -1.6 | -13.7 | 8.6E-11 |
D-T478K D-N501Y | 17-05-2021 | -71.0 +/- 18.7 | 4 | -1.3 | -12.6 | 6.2E-10 |
D-E324Q | 16-07-2021 | -90.9 +/- 4.3 | 44 | -1.7 | -11.2 | 5.9E-09 |
D-T323I | 04-08-2021 | -51.0 +/- 8.5 | 42 | -1.4 | -8.9 | 0.00000028 |
D-G446V | 14-08-2021 | -90.9 +/- 2.3 | 14 | -1.5 | -13.3 | 1.7E-10 |
D-A520S | 28-10-2021 | -58.4 +/- 17.1 | 4 | -1.7 | -13.5 | 1.2E-10 |
O1-G342D | 25-12-2021 | -74.4 +/- 3.9 | 49 | -1.7 | -8.4 | 0.00000071 |
O1-Q496R | 04-01-2022 | -79.3 +/- 9.4 | 6 | -0.6 | -11.1 | 6.8E-09 |
O1-G449S | 04-01-2022 | -102.2 +/- 2.2 | 176 | -1 | -13.4 | 1.4E-10 |
O1-D408N | 30-01-2022 | -111.6 +/- 3.2 | 18 | -1.4 | -15.4 | 5.4E-12 |
O1-S480N | 19-04-2022 | -110.5 +/- 4.3 | 63 | -1.5 | -13 | 3E-10 |
O1-S374F | 19-07-2022 | -105.4 +/- 5.4 | 38 | -1.3 | -12.6 | 5.8E-10 |
O1-R349T | 10-11-2022 | -90.6 +/- 4.9 | 10 | -1.8 | -16 | 1.7E-12 |
O1-T526I | 16-08-2022 | -79.5 +/- 8.8 | 4 | -2 | -11.1 | 7.2E-09 |
O2-N415K | 02-01-2021 | -110.6 +/- 0.8 | 60 | -1.5 | -14.6 | 2E-11 |
O2-K438N | 12-01-2022 | -96.9 +/- 3.9 | 60 | -0.8 | -12.9 | 3.3E-10 |
O2-N458K | 28-02-2022 | -92.3 +/- 3.5 | 43 | -1 | -12.4 | 7.5E-10 |
O2-T428I | 04-03-2022 | -110.6 +/- 10.2 | 5 | -1.7 | -15.2 | 7.5E-12 |
O2-N352K | 19-03-2022 | -81.8 +/- 2.6 | 14 | -1.2 | -14.2 | 3.7E-11 |
O2-R491Q | 16-09-2022 | −130.1+/- 8.1 | 19 | -1 | -17.4 | 1.7E-13 |
O2-K476T | 27-10-2022 | -93.2 +/- 5.3 | 92 | -1.3 | -13 | 2.9E-10 |
O2-F484P | 10-06-2022 | -88.6 +/- 14.3 | 5 | -1.4 | -13.8 | 7.5E-11 |
O2-K344E | 22-07-2022 | -119.7 +/- 9.6 | 92 | -1.7 | -14.8 | 1.3E-11 |
O2-D337N | 30-07-2022 | -51.3 +/- 1.8 | 22 | -2 | -9.1 | 0.00000023 |
O2-Y447S | 18-07-2022 | -113.7 +/- 6.6 | 14 | -1.3 | -14.8 | 1.3E-11 |
O2-L453S | 21-08-2022 | -94.8 +/- 2.9 | 124 | -1.4 | -13.4 | 1.6E-10 |
O2-N475S | 20-07-2022 | -51.4 +/- 5.9 | 7 | -1.7 | -13 | 2.9E-10 |
O2-K476E | 20-12-2022 | -108.4 +/- 2.3 | 92 | -1.5 | -13.1 | 2.3E-10 |
O2-N475D | 01-12-2022 | -94.4 +/- 5.1 | 24 | -1.2 | -13 | 2.9E-10 |
O3-H501Y | 28-09-2021 | -108.0 +/- 22.8 | 4 | -1 | -14.5 | 2.5E-11 |
O3-A376T | 23-12-2021 | -88.5 +/- 9.9 | 31 | -1.4 | -13.1 | 2.5E-10 |
O3-D339G | 07-02-2022 | -78.6 +/- 7.9 | 32 | -1.3 | -10.2 | 0.00000003 |
O3-R346T | 25-05-2022 | -86.3 +/- 8.8 | 19 | -2.4 | -12.6 | 5.7E-10 |
O3-D339Y | 31-08-2022 | -107.9 +/- 5.6 | 107 | -1.7 | -15.9 | 2.2E-12 |
O3-D339H | 21-09-2022 | -67.5 +/- 5.5 | 66 | -1.9 | -12.7 | 4.5E-10 |
O3-A484G | 30-09-2022 | -93.0 +/- 2.4 | 31 | -1.7 | -13.6 | 1.1E-10 |
O4-S405R | 04-05-2022 | -111.1 +/- 4.9 | 95 | -1.3 | -14.8 | 1.5E-11 |
O4-Q488R | 15-05-2022 | -106.1 +/- 8.4 | 35 | -1.4 | -15.2 | 7.7E-12 |
O4-N400D | 19-05-2022 | -96.1 +/- 7.1 | 31 | -1.3 | -13.5 | 1.2E-10 |
O4-T467I | 03-09-2022 | -95.8 +/- 5.7 | 35 | -1.9 | -13.2 | 2.2E-10 |
O4-K441T | 01-11-2022 | -65.1 +/- 0.3 | 27 | -1.1 | -12.5 | 6.7E-10 |
O4-R343T | 20-12-2022 | -124.8 +/- 9.0 | 31 | -1.9 | -12.5 | 7.4E-10 |
O4-K437N | 15-12-2022 | -74.5 +/- 11.8 | 7 | -1.3 | -13.1 | 2.4E-10 |
O4-N457K | 23-12-2022 | -64.4 +/- 2.5 | 30 | -1.3 | -11.4 | 4.7E-09 |
O4-N447D | 26-12-2022 | -80.2 +/- 6.3 | 24 | -1.9 | -13.1 | 2.4E-10 |
O4-D417N | 03-01-2023 | -102.3 +/- 2.0 | 52 | -2 | -12.7 | 5.2E-10 |
O4-N412K | 13-01-2023 | -106.4 +/- 9.4 | 9 | -1.4 | -15.8 | 2.7E-12 |
O4-A432S | 18-01-2023 | -88.3 +/- 5.6 | 73 | -1.9 | -14.1 | 4.3E-11 |
O4-D336H | 27-01-2023 | -119.3 +/- 9.7 | 11 | -1.5 | -15.8 | 2.7E-12 |