Table 2 Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor Index number 331
Name | Distance(Å) | Interaction Types | From | From Chemistry | To | To Chemistry | Angle º DHA | Angle º HAY |
|---|---|---|---|---|---|---|---|---|
A:THR26:HN -:RES1:O12 | 1.680 | Conventional H-Bond | A:THR26:HN | H-Donor | :RES1:O12 | H-Acceptor | 176.5 | 128.4 |
A:GLY143:HN -:RES1:O6 | 2.071 | Conventional H-Bond | A:GLY143:HN | H-Donor | :RES1:O6 | H-Acceptor | 135.8 | 125.7 |
A:SER144:HN -:RES1:O6 | 2.560 | Conventional H-Bond | A:SER144:HN | H-Donor | :RES1:O6 | H-Acceptor | 116.1 | 122.9 |
A:CYS145:HN -:RES1:O6 | 2.303 | Conventional H-Bond | A:CYS145:HN | H-Donor | :RES1:O6 | H-Acceptor | 155.2 | 124.3 |
:RES1:H11 -A:HIE164:O | 1.944 | Conventional H-Bond | :RES1:H11 | H-Donor | A:HIE164:O | H-Acceptor | 142.4 | 139.8 |
:RES1:H25 -:RES1:O11 | 2.401 | Conventional H-Bond | :RES1:H25 | H-Donor | :RES1:O11 | H-Acceptor | 141.3 | 127.1 |
:RES1:H26 -A:THR25:OG1 | 2.559 | Conventional H-Bond | :RES1:H26 | H-Donor | A:THR25:OG1 | H-Acceptor | 167.6 | 92.4 |
A:THR25:HA -:RES1:O12 | 2.695 | Carbon H-Bond | A:THR25:HA | H-Donor | :RES1:O12 | H-Acceptor | 138.6 | 172.2 |
A:THR26:HB -:RES1:O7 | 2.402 | Carbon H-Bond | A:THR26:HB | H-Donor | :RES1:O7 | H-Acceptor | 151.0 | 116.7 |
A:CYS145:SG -:RES1 | 5.972 | Π-Sulfur | A:CYS145:SG | Sulfur | :RES1 | Π-Orbitals | ||
A:CYS145:SG -:RES1 | 5.716 | Π-Sulfur | A:CYS145:SG | Sulfur | :RES1 | Π-Orbitals | ||
A:MET165:SD -:RES1 | 5.788 | Π-Sulfur | A:MET165:SD | Sulfur | :RES1 | Π-Orbitals | ||
A:THR24:OG1 -:RES1 | 2.866 | Π-Lone Pair | A:THR24:OG1 | Lone Pair | :RES1 | Π-Orbitals | ||
A:HIE41 -:RES1 | 3.825 | Π-Pi Stacked | A:HIE41 | Π-Orbitals | :RES1 | Π-Orbitals | ||
A:HIE41 -:RES1 | 3.524 | Π-Pi Stacked | A:HIE41 | Π-Orbitals | :RES1 | Π-Orbitals | ||
A:THR24:C,O;THR25:N -:RES1 | 4.419 | Amide-Pi Stacked | A:THR24:C,O;THR25:N | Amide | :RES1 | Π-Orbitals | ||
:RES1 -A:MET49 | 5.261 | Π-Alkyl | :RES1 | Π-Orbitals | A:MET49 | Alkyl | ||
:RES1 -A:CYS145 | 5.463 | Π-Alkyl | :RES1 | Π-Orbitals | A:CYS145 | Alkyl | ||