Table 4 HADDOCK predicted docking results between human ACE2 and RBD complexes of Variants of concern and original Wuhan strain in India
Protein -protein complex | Date of sample collected | HADDOCK Score (Kcal/mol) | Cluster size | Z-Score | Binding affinity ΔG (kcal mol-1) | Dissociation Constant Kd (M) at ℃ |
|---|---|---|---|---|---|---|
I-A-N501Y | 2020-11-27 | -112.7 +/- 7.9 | 10 | -2.4 | -13.8 | 6.9E-11 |
I-A-E484K | 2021-04-07 | -104.1 +/- 13.0 | 11 | -1.9 | -13.8 | 6.9E-11 |
I-B-K417N | 2021-02-02 | -106.8 +/- 8.9 | 48 | -1.7 | -15.1 | 2.6E-12 |
I-D-E484Q | 2021-05-22 | -74.9 +/- 8.6 | 97 | -1.5 | -10.4 | 0.000000023 |
I-D-L452R | 2021-03-21 | -112.4 +/- 3.7 | 149 | -1.4 | -14.6 | 1.8E-11 |
I-D-G446D | 2021-07-21 | -98.0 +/- 5.6 | 82 | -2 | -10.6 | 0.000000018 |
I-D-E471Q | 2021-07-14 | -87.4 +/- 2.9 | 11 | -1.6 | -10 | 0.000000047 |
I-D-L512H | 2021-07-15 | -76.7 +/- 2.2 | 75 | -2.5 | -14.8 | 1.5E-11 |
I-D-E516Q | 2021-07-28 | -83.5 +/- 5.6 | 29 | -1.6 | -13.2 | 2E-10 |
I-D-I410S | 2021-09-01 | -82.0 +/- 3.7 | 102 | -1.4 | -11.1 | 7.3E-09 |
I-D-N360Y | 2021-09-01 | -94.0 +/- 3.3 | 75 | -1.8 | -14 | 5.1E-11 |
I-O1-G342D | 2021-11-20 | -114.7 | 5 | -1.5 | -15.2 | 7.3E-12 |
I-D-S477G | 2021-09-10 | -90.1 +/- 6.3 | 45 | -1.7 | -10.6 | 0.000000017 |
I-D-E484K | 2021-09-25 | -79.0 +/- 6.7 | 28 | -1.3 | -14 | 5.6E-11 |
I-D-S494L | 2021-10-04 | -103.9 +/- 3.1 | 15 | -1.8 | -12 | 1.6E-09 |
I-D-N501Y | 2021-10-04 | -93.6 +/- 7.0 | 13 | -1.6 | -13.4 | 1.5E-10 |