Table 5 Amino acids of SARS-CoV-2 protein involved in interactions with AGP derivatives of high binding energy
Protein | Compound | Amino acids involved in the interaction | ||
|---|---|---|---|---|
Hydrogen bond | Hydrophobic | Others | ||
Mpro | REM | Gly143, Ser144 (2), Cys145, Glu166, Asn142 | Met165, His41 | Gln189 (C), Glu166 (C) |
HCQ | Thr190 | His41, Met49, Cys145 | Glu166 (C) | |
AGP | Leu141, Met165 | – | – | |
16 | Thr24 | Met49 (2), His41, Met165 | Met165 (C) | |
11 | Gly143, Ser144, Glu166, Gln189 | Cys145 | – | |
PLpro | REM | Gly163, Asp164 | Pro248 | Asp164 (E), Pro248 (C), Tyr268 (C) |
HCQ | Ala246, Tyr273, Asp302 | Leu162, Tyr264 | Asp164 (E), Ser245 (C) | |
AGP | Tyr264, Gly271 | |||
14 | Leu162, Tyr273 | Tyr264, Pro248 | Glu161 (C) | |
2 | Lys157, Arg166 (2), Thr301, Tyr268 | – | Ala246 (C), Glu167 (C) | |
RdRp | REM | Tyr619, Asp760, Trp617 | Lys798 (2) | Asp760 (E), Pro620 (C) |
HCQ | Ala840, Phe843, Arg858 | Ala547, Ile548, Arg858 | Asp845 (C) | |
AGP | Lys621, Tyr619, Asp760, Glu811 | – | – | |
14 | Lys621, Ser795 (2), Lys798, Ser814 | Pro620 | Pro620 (C), Ser814 (C) | |
13 | Trp617, Asp761 | Lys621, Arg624 | Arg553 (E), Asp623 (E) | |
6 | Ser795, Cys813, Ser814 | – | Asp761(E), Glu811 (E) | |
NSP15 | REM | Thr341, Gln245 | Trp333 (2), Val292, Lys345, Leu346, Tyr343 | – |
HCQ | Val276, Lys277, Asn278 | Ile270, Val276, Ile328 (2) | – | |
AGP | Gly248, Lys290, His235 | Tyr343 | Lys345 (C) | |
15 | Ser294 (2) | Lys290, Val315, Trp333 | His250 (C) | |
3 | Lys290 (2), Leu346 | Thr341, His235 | Lys345 (C), Glu340 (C) | |
S | REM | Gly744, Asn856, Leu977, Arg1000 (2), Phe855, Asp745 | Val963, Lys964 (2) | Met740 (C), Val963 (C), Lys964 (C) |
HCQ | Asp364, Cys336 | Trp436 | Ala363 (C), Asp364 (C) | |
AGP | Lys206 | Pro225, Tyr38 | Phe43 (C) | |
13 | Arg190, His207 | Leu226, Val227, Val126 | – | |
15 | Arg190 (2), Asn121 | Val126, Leu226, Val227, Tyr170, Phe168 | – | |
7 | Arg1000 (2), Asn856, Leu966 | Val963, Leu966 | – | |