Table 3.

List of the amino acids that form the identified major binding pocket A. 133 amino acids form one of the major pockets (Pocket A) of RdRp (columns 1–7) and the key residues of RdRp in complex with carvedilol and its metabolites (column 8).

133 amino acids that form one of the major pockets (Pocket 1) of RdRp							Key residues
ALA_34_A	VAL_166_A	TYR_217_A	THR_248_A	PRO_620_A	SER_709_A	LEU_775_A	ASP_36_A
PHE_35_A	PRO_169_A	ASP_218_A	ARG_249_A	LYS_621_A	VAL_720_A	VAL_776_A	PHE_45_A
ASP_36_A	ILE_171_A	PHE_219_A	TYR_455_A	ARG_624_A	LEU_723_A	ALA_777_A	VAL_128_A
TYR_38_A	LEU_172_A	GLY_220_A	ARG_457_A	ALA_625_A	GLN_724_A	PHE_782_A	ARG_132_A
PHE_45_A	VAL_174_A	ASP_221_A	TYR_458_A	PRO_627_A	LEU_727_A	SER_784_A	HIS_133_A
MET_124_A	TYR_175_A	PHE_222_A	ASN_459_A	LEU_630_A	TYR_728_A	VAL_785_A	LEU_240_A
ALA_125_A	ALA_176_A	PRO_232_A	LEU_460_A	MET_633_A	LEU_731_A	LEU_786_A	CYS_464_A
LEU_127_A	LEU_178_A	VAL_233_A	PRO_461_A	ASN_695_A	TYR_732_A	TYR_787_A	ASP_465_A
VAL_128_A	ARG_181_A	VAL_234_A	THR_462_A	ILE_696_A	ARG_733_A	TYR_788_A	GLN_468_A
TYR_129_A	VAL_182_A	SER_236_A	MET_463_A	CYS_697_A	PHE_741_A	GLN_789_A	LEU_469_A
ALA_130_A	THR_189_A	TYR_237_A	CYS_464_A	GLN_698_A	PHE_745_A	ASN_790_A	VAL_472_A
LEU_131_A	PHE_192_A	TYR_238_A	ASP_465_A	ALA_699_A	TYR_748_A	ASN_791_A	CYS_697_A
ARG_132_A	CYS_193_A	SER_239_A	GLN_468_A	VAL_700_A	LEU_749_A	VAL_792_A	VAL_700_A
HIS_133_A	VAL_204_A	LEU_240_A	LEU_469_A	THR_701_A	HIS_752_A		THR_701_A
PHE_134_A	LEU_205_A	LEU_241_A	PHE_471_A	ALA_702_A	PHE_753_A		VAL_704_A
THR_141_A	THR_206_A	PRO_243_A	VAL_472_A	ASN_703_A	MET_755_A		ASN_705_A
LEU_142_A	LEU_207_A	ILE_244_A	VAL_475_A	VAL_704_A	ILE_757_A		LEU_708_A
ILE_145_A	ASP_208_A	LEU_245_A	TYR_479_A	ASN_705_A	ALA_762_A		TYR_732_A
LEU_146_A	ASN_209_A	THR_246_A	MET_615_A	LEU_707_A	VAL_764_A		TYR_788_A
PHE_165_A	TRP_216_A	LEU_247_A	TRP_617_A	LEU_708_A	TYR_770_A		GLN_789_A

Residues in bold are the key residues that contribute to the formation of RdRp in complexes with carvedilol and its metabolites.