Table 3.
% occupancy of H-bonds between the ligands and SC2Spike during the MD simulations. Only residues forming H-bonds for more than 10% of the simulation time are listed
| Ligand | Interacting residues | |
|---|---|---|
| Acceptor | Donor | |
| Ligand A (pose 1) | Thr376 (12.8%), Val503 (19.5%) | Thr376 (25.5%) |
| Ligand A (pose 2) | Tyr449 (13.2%), Phe490 (25.1%), Ser494 (25.1%), Gly482 (20.3%), Val483 (10.4%), Cys480 (11.6%) | Ser494 (10.4%), Gly482 (19.2%) |
| Ligand A (pose 3) | Tyr489 (26.1%), Leu492 (15.0%) | –– |
| Ligand B | Gly404 (33.5%), Tyr508 (17.9%), Val503 (12.0%) | Arg408 (14.3%) |
| Ligand C | Phe490 (10.8%), Tyr449 (21.1%), Gly482 (37.5%), Asn481 (11.6%), Val483 (10.4%) | Arg346 (24.7%), Gly482 (27.1%), Lys444 (74.9%), Tyr449 (12.8%) |