Table 3.

Binding affinities and interactions of top ten ligands against the nsps of the SAM-dependent 2′-O-methyltransferase complex

Target	Cpd	Binding affinity (kcal/mol)	Hydrogen bonds	Other interactions
nsp16	19	− 10.6	Asp6897, Asp6928	Cys6913, Cys6914, Met6929, Asp6931, Phe6947, Gly6869, Leu6898
	4	− 10.6	Lys6844, Cys6913, Asp6928, Asp6928, Asn6996	Asn6841, Asp6897, Gly6869, Met6929, Leu6898, Glu7001
	1	− 10.2	Asn6841, Asp6897, Leu6898, Asp6912	Pro6932, Asp6897, Leu6898, Met6929, Phe6947
	23	− 10.2	Asp6931, Cys6913, Tyr6930	Asp6931, Phe6947, Asp6912, Leu6898, Met6929, Asp6897, Gly6869, Asp6928
	25	− 9.5	Gly6911, Asp6873, Gly6871, Tyr6930	Leu6898, Cys6913, Met6929, Tyr6930,
	3	− 9.5	Asn6841, Lys6844, Asn6996	Met6839, Met6840, Tyr6930, Pro6932, Ser6999
	18	− 9.5	Asn6841, Asp6897, Asn6899, Tyr6930, Asn6996, Ser6999, Glu7001	Lys6844, Lys6968
	13	− 9.5	Ser759, Asp761	Leu758, Ala688, Asp760, Cys813
	26	− 9.4	Asn6899, Asp6873, Lys6844, Asn6841, Asp6928, Leu6898, Asp6912	Cys6913, Phe6947, Gly6869, Tyr6930, Asp6897,
	20	− 9.3	Lys6844, Gly6869, Asp6873	Lys6935
nsp10	4	− 7.7	Asp4335	Arg4331, Ile4334, Lys4346
	1	− 7.4	His4333, Ile4334	Arg4331
	27	− 7.3	Asp4344, Leu4345	Tyr4329, Cys4327, His4336, Pro4337, Leu4345, Leu4365
	15	− 7.3	Arg4331, His4333, Lys4348, Gly4323, Tyr4349	Val4295, Gly4322, Ala4324
	19	− 7.2	Lys4346	Cys4330, His4333, Ala4324, Lys4346, Val4295
	11	− 7.2	Asn4293	Cys4294, Lys4296, Val4295, Leu4298
	23	− 7.1	Cys4330, His4333, Ile4334, Asp4335, His4336	Lys4346
	25	− 7	Tyr4329, His4333, Ala4324, Leu4345, Lys4348	Lys4346, Tyr4349
	8	− 7	Cys4343	Lys4346, Gly4347, Phe4342
	26	− 6.9	Leu4345, Lys4348, Gly4347, Ala4324, His4333, Ile4334, Tyr4329	Lys4348, Arg4331, Lys4346,
	17	− 6.9	Tyr4329, His4336	Asn4293, Arg4331, Ala4324, His4333, Lys4346, Ile4334
	9	− 6.9	Ala4324, Lys4346, Lys4348, Tyr4349	Val4295, Gly4322, Gly4347, Ala4324, Tyr4349
	20	− 6.9	Leu4345, Gly4347, Lys4348	Ala4324, Arg4331, His4333