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. 2021 Jul 6;135:104634. doi: 10.1016/j.compbiomed.2021.104634

Table 3.

Residues of SARS-CoV-2 spike RBD which directly interact with drugs.

Generic name RBD residues which directly interact with drugs (Last frame) RBD residues which directly interact with drugs (During last 50ns with ≥70% occupancies)
Fondaparinux R403, D405, E406, R408, Q409, K417, V445, G446, G447, Q493, S494, Y495, G496, N501, Y505 R403, E406, K417, G446, G447, Y453, Q493, S494, G496, Q498
Gonadorelin R403, D405, E406, R408, K417, Y449, Y453, Q493, S494, G496, Y505 R403, D405, R408, N501
Atorvastatin Y449, Y453, Q493, S494, Y495, G496, F497, Q498, T500, N501 Q498, N501
FAD R403, D405, E406, R408, Q409, G416, K417, N501, Y505 R403, K417, N501, Y505
Hyaluronic acid R403, Y495, G496, F497, N501, Y505 R403, R408, G502, Y505
Pralatrexate R403, D405, R408, T500, N501, G502, Y505 R403, Y505