Table 1.
c-Docker Energy Value (kcal/mol) | Residues | Distance (Å) | Types | ||
---|---|---|---|---|---|
ACE2 | HT | −34.81 | Ala348 | 1.9 | H-bond (H34, O) |
Asp382 | 2.76 | CH-bond (H31, OD1) | |||
Glu398 | 2.42 | H-bond (H36, O) | |||
2.44 | CH-bond (HA, O21) | ||||
Glu402 | 2.23 | H-bond (HN, O20) | |||
HD | −1.65 | Asp206 | 2.97/2.97 | CH-bond (H52, OD2)/(H54, OD2) | |
Thr347 | 2.74 | CH-bond (HA, O14) | |||
Ala348 | 2.66 | H-bond (H73, O) | |||
Glu375 | 2.02/2.17 | H-bond (H74, OE1)/(H75, OE1) | |||
Asp382 | 2.09 | H-bond (HD2, O9) | |||
2.59 | CH-bond (H57, OD1) | ||||
Glu398 | 2.57 | CH-bond (H52, OE1) | |||
His401 | 2.76 | p-s | |||
Glu402 | 2.69 | CH-bond (H65, OE1) | |||
Arg514 | 4.78 | p-cation | |||
TMPRSS2 | HT | −30.56 | Lys254 | 3.92 | p-cation |
Gly378 | 2.15 | H-bond (H67, O) | |||
HD | −7.2 | His203 | 4.81 | p-alkyl | |
Lys254 | 1.94 | H-bond (HZ1, O15) | |||
1.75 | H-bond (HZ3, O14) | ||||
4.08 | p-cation | ||||
2.65 | CH-bond (HE1, O6) | ||||
Glu301 | 2.68/2.74 | H-bond | |||
(H72, O)/(H71, OE2) | |||||
2.47 | CH-bond (H56, OE2) | ||||
PLpro | HT | −13.69 | Asp165 | 2.98 | CH-bond (H31, OD2) |
Pro248 | 4.97 | p-alkyl | |||
HD | 17 | Leu163 | 2.28 | H-bond (H77, O) | |
Gly164 | 5.21 | Amide-π stracked | |||
Asp165 | 2.96 | p-anion | |||
Glu168 | 2.94 | H-bond (H71, OE2) | |||
Pro249 | 2.64 | CH-bond (HD2, O6) | |||
Tyr265 | 5.47 | p-p T shaped | |||
Gln270 | 2.44 | CH-bond (H60, OE1) | |||
2.31 | Unfavorable donor-donor | ||||
(HE22, H75) | |||||
3CLpro | HT | −17.94 | Phe140 | 1.94 | H-bond (H34, O) |
Asn142 | 2.96 | H-bond (HD21, O18) | |||
Glu166 | 2.75 | H-bond (H34, OE1) | |||
3.07 | p-cation | ||||
Gln189 | 2.19 | H-bond (HE22, O21) | |||
HD | 6.21 | His41 | 2.34 | H-bond (HE2, O15) | |
4.6 | p-alkyl | ||||
Asn142 | 2.63 | CH-bond (H46, OD1) | |||
2.81/2.85 | H-bond (HN, O2)/(HD21, O3) | ||||
Gly143 | 2.8 | H-bond (HN, O14) | |||
Cys145 | 2.27 | H-bond (HG, O15) | |||
Met165 | 5.17 | Alkyl | |||
Glu166 | 2.47/2.69 | CH-bond (H61, O)/(H59, O) | |||
1.95 | H-bond (H73, O) |