Table 3.
Interactions between HCQ/CQ and SARS-CoV-2 proteins or proteins related to human enzymes.
| Molecule | PDB Code | Name of SARS-CoV-2 protein | Site 1 | Site 2 | Site 3 | Site 4 | Site 5 | Result |
|---|---|---|---|---|---|---|---|---|
| HCQ | 6W9C | papain-like protease | −4.268 | −5.04 | −4.985 | −4.701 | −5.555 | NI |
| CQ | 6W9C | papain-like protease | −3.154 | −4.528 | −4.550 | −3.828 | −4.340 | NI |
| HCQ | 6VXX | closed state spike glycoprotein | −3.074 | −3.818 | −4.089 | NI | ||
| CQ | 6VXX | closed state spike glycoprotein | −2.806 |
−5.351 |
−4.977 |
NI | ||
| HCQ | 6LXT | post fusion core | −3.940 | NI | ||||
| CQ | 6LXT | post fusion core | −4.655 | NI | ||||
| HCQ | 6WJI | C-terminal dimerization domain of nucleocapsid phosphoprotein | −5.184 | −4.574 | 3.846 | NI | ||
| CQ | 6WJI | C-terminal dimerization domain of nucleocapsid phosphoprotein | −4.984 |
−3.696 |
−3.304 |
NI | ||
| HCQ | 6YI3 | N-terminal RNA-binding domain | −4.412 | NI | ||||
| CQ | 6YI3 | N-terminal RNA-binding domain | −4.457 | NI | ||||
| HCQ | 6VWW | NSP15 endoribonuclease | −6.251# | −4.309 | 4.741 | −5.449 | −5.150 | NI |
| CQ | 6VWW | NSP15 endoribonuclease | −5.119 |
−3.899 |
−3.125 |
−4.484 |
−4.700 |
NI |
| HCQ | 6W6Y | ADP ribose phosphatase of NSP3 | −2.111 | −3.681 | NI | |||
| CQ | 6W6Y | ADP ribose phosphatase of NSP3 | −1.556 |
−1.264 |
NI | |||
| HCQ | 6W75 | NSP10-NSP16 2′-O-methyl transferase |
−4.140 | −5.134 | −4.153 | −5.238 | −3.998 | NI |
| CQ | 6W75 | NSP10-NSP16 2′-O-methyl transferase |
−3.555 |
−4.401 |
−3.912 |
−4.286 |
−3.150 |
NI |
| HCQ | 6W9Q | Nsp9 RNA-replicase | −4.934 | −4.487 | NI | |||
| CQ | 6W9Q | Nsp9 RNA-replicase | −3.943 |
−4.487 |
NI | |||
| HCQ | 6VW1 | S1 unit of ACE2-Spike complex | −4.618 | −5.773# | NI | |||
| CQ | 6VW1 | S1 unit of ACE2-Spike complex | −3.997 | −5.224# | NI | |||
| HCQ | 6W37 | ORF7A encoded accessory protein | −4.099 | NI | ||||
| CQ | 6W37 | ORF7A encoded accessory protein | −2.889 | NI | ||||
| HCQ | 6JYT | Nsp13 Helicase |
−5.801 | −4.998 | −5.830 | −5.766 | −4.755 | NI |
| CQ | 6JYT | Nsp13 Helicase |
−4.593 | −4.782 | −4.192 | −5.033 | −5.111 | NI |
| HCQ | 1U7L | Vacuolar ATP synthase subunit C | −5.740 |
−5.271 |
−5.879 |
−5.551 |
NI | |
| CQ | 1U7L | Vacuolar ATP synthase subunit C | −4.731 |
−4.940 |
−5.228 |
−4.661 |
NI | |
| HCQ | 6HH0 | Vacuolar ATP synthase subunit A | −2.218 |
NI | ||||
| CQ | 6HH0 | Vacuolar ATP synthase subunit A | −1.701 |
NI | ||||
| HCQ | 2OQ5 | transmembrane serine protease | −6.517# | NI | ||||
| CQ | 2OQ5 | transmembrane serine protease | −4.376 | NI | ||||
| HCQ | 2YHW | UDP-GlcNAc 2-epimerase | −2.821 | NI | ||||
| CQ | 2YHW | UDP-GlcNAc 2-epimerase | −2.119 | NI |
Please note: Shaded boxes indicate the sites that are not involved in the activity of the particular enzyme.
#
further calculations through XP docking did not warrant an interaction of the molecule and the protein in question.
NI: No Interactions.