Table 3.
List of bonded and non-bonded interacting residues of various targets of SARS-CoV-2 with selected ligands
| Name | H-bonded residues (with distance in Å) | Non-bonded residues |
|---|---|---|
| 3CLpro | ||
| TF3 | THR (2.79), CYS44(2.66), PHE140 (3.24), SER144(3.11), CYS145 (3.93), HIS163 (3.20), GLU166 (2.77), LEU167 (3.0), THR190 (3.1), GLN192 (3.0) | THR25, HIS41, CYS44, THR45, MET49, PHE140, LEU141, SER144, SER144, CYS145, HIS163, MET165, GLU166, LEU167, PRO168, ARG188, GLN189, THR190, GLN192 |
| Cognate | SER144 (3.14), CYS145 (2.89), HIS163 (2.82), GLU166 (2.79) | HIS41, MET49, TYR54, PHE140, LEU141, ASN142, SER144, CYS145, HIS163, HIS164, MET165, GLU166, PRO168, ASP187, ARG188, GLN189, THR190, GLN192 |
| RdRp | ||
| TF3 | LYS545 (3.07), ARG555 (3.28), GLY590 (2.95), SER682 (2.71), SER759 (2.83), ASP760 (2.74), CYS813 (3.28), ARG836 (3.32) | LYS545, ARG555, TR556, GLY590, THR 591, SER682, LEU758, SER759, ASP760, ASP761, CYS813, SER814, ARG836 |
| Remdesivir | ASN497 (2.83), ARG569 (2.98), LYS577 (3.21), GLY590 (2.80) | ASN496, ASN497, ARG569, LYS557, ILE589, GLY590, THR591, TRP598, MET601, ALA685, ALA688, TYR689, LEU758, CYS813 |
| Cognate | LYS500 (3.22), SER501 (3.02), LYS545 (2.89), LYS577 (2.88), SER592 (3.31) | LYS500, SER501, LYS545, VAL557, ALA580, ALA581, ARG583, GLY590, THR591, SER592, LYS593, PHE 594, SER682, GLY583, ASP684, ALA688, CYS813, GLN815 |
| Spike | ||
| TF3 | ARG403 (2.87), GLU484 (2.82), SER494 (2.80), GLY496 (2.63) | ARG403, TYR453, GLU484, TYR489, PHE490, GLN493, SER1094, GLY496, PHE497, GLN498, TYR505 |
| PLpro | ||
| TF3 | TYR268 (2.68), GLN269 (3.26) | ASP164, ARG166, GLU167, SER170, MET208, PRO247, TYR268, GLN269 |
| Cognate | ASP164 (3.16), ARG166 (3.06) | ASP164, ARG166, MET208, PRO247, PRO248, TYR264, TYR268, TYR273, THR301 |
| Endoribonuclease | ||
| TF3 | HIS235 (2.93), ASN278 (3.27), LYS290 (2.94), VAL292 (2,63), SER294 (2.66), GLU340 (2.74), THR341 (2.98) | HIS235, GLN254, HIS250, ASN278, LYS290, VAL292, SER294, TRP333, GLU340, THR341, TYR343, PRO344, LYS345, LUE346 |
| Cognate | SER294 (2.84), LYS345 (3.25) | GLN245, HIS250, LYS290, VAL292, CYS293, SER294, TYR343, PRO344, LYS345 |
| Furin | ||
| TF3 | ASP154 (3.30), ASP191 (3.21), ASN192 (3.28), LEU227 (2.72), GLY229 (2.85), VAL231 (2.76), GLU236 (2.85), ASP258 (2.71), ASN295 (2.80), SER368 (2.80) | ASP154, ASP191, ASN192, HIS194, LEU227, ASP228, GLY229, VAL231, GLU236, SER253, TRP254, GLY255, PRO256, GLU257, ASP258, ASN295, SER368 |
| Cognate | ASP154 (2.71), ARG185 (2.93), HIS194 (3.22), GLU236 (3.26), PRO256 (2.82), ASP258 (2.89), ASP264 (3.05), ALA292 (3.16), ASP306 (2.89), TYR308 (3.02) | ASP153, ASP154, HIS194, LEU227, ASP228, VAL231, GLU236, TRP254, GLY255, PRO256, ASP258, ASP264, ALA292, SER293, GLY294, ASN295, ASP306, TYR308 |
| TMPRSS2 | ||
| TF3 | VAL280 (2.75), THR341 (3.18), LYS342 (3.07), GLN438 (2.91), SER441 (2.71), GLY464 (2.92) | VAL280, HIS296, TYR337, SER339, THR341, LYS342, CYS437, GLN438, GLY439, SER441, SER460, TRP461, GLY462, GLY464 |
| Camostat | HIS296 (3.27), GLU299 (2.84), SER463 (2.96) | HIS296, LEU299 LYS342, VAL415, TYR416, ASP417, LEU419, TRP461, GLY462, SER463, ARG470 |
| Helicase | ||
| TF3 | VAL1 (3.07), ASN9 (2.65), ARG21 (2.64), ARG22 (3.15), LEU235 (2.69), SER236 (2.77) | ALA1, VAL2, ALA4, CYS5, VAL6, ASN9, ARG15, ARG21, ARG22, PHE24, GLU136, PRO234, LEU235 |