Table 3.
Interaction types with surrounding amino acids of SARS COV 19 Main Protease (PDB ID: 6XBH) with inhibitor Index no. 441
| Name | Distance(Å) | Interaction Types | From | From Chemistry | To | To Chemistry | Angle º DHA | Angle º HAY |
|---|---|---|---|---|---|---|---|---|
| A:THR24:HN -:RES1:O9 | 1.983 | Conventional H-Bond | A:THR24:HN | H-Donor | :RES1:O9 | H-Acceptor | 161.4 | 120.5 |
| A:THR25:HG1 -:RES1:O8 | 2.249 | Conventional H-Bond | A:THR25:HG1 | H-Donor | :RES1:O8 | H-Acceptor | 93.5 | 114.4 |
| A:THR26:HN -:RES1:O4 | 1.714 | Conventional H-Bond | A:THR26:HN | H-Donor | :RES1:O4 | H-Acceptor | 163.1 | 131.8 |
| A:GLY143:HN -:RES1:O2 | 2.137 | Conventional H-Bond | A:GLY143:HN | H-Donor | :RES1:O2 | H-Acceptor | 133.8 | 107.0 |
| A:GLN189:HE21 -:RES1:O1 | 2.831 | Conventional H-Bond | A:GLN189:HE21 | H-Donor | :RES1:O1 | H-Acceptor | 93.0 | 108.1 |
| A:GLN189:HE21 -:RES1:O6 | 1.473 | Conventional H-Bond | A:GLN189:HE21 | H-Donor | :RES1:O6 | H-Acceptor | 165.1 | 151.0 |
| :RES1:H19 -A:THR26:O | 2.763 | Conventional H-Bond | :RES1:H19 | H-Donor | A:THR26:O | H-Acceptor | 178.7 | 154.3 |
| :RES1:H31 -A:HIE164:O | 1.927 | Conventional H-Bond | :RES1:H31 | H-Donor | A:HIE164:O | H-Acceptor | 157.2 | 151.2 |
| :RES1:H49 -A:CYS22:O | 2.235 | Conventional H-Bond | :RES1:H49 | H-Donor | A:CYS22:O | H-Acceptor | 138.7 | 133.0 |
| A:THR26:HB -:RES1:O4 | 2.859 | Carbon H-Bond | A:THR26:HB | H-Donor | :RES1:O4 | H-Acceptor | 118.1 | 131.4 |
| :RES1:H46 -A:THR25:OG1 | 2.342 | Carbon H-Bond | :RES1:H46 | H-Donor | A:THR25:OG1 | H-Acceptor | 119.2 | 109.5 |
| A:MET49:SD -:RES1 | 5.685 | Π-Sulfur | A:MET49:SD | Sulfur | :RES1 | Π-Orbitals | ||
| A:LEU141:C,O;ASN142:N -:RES1 | 4.176 | Amide-Pi Stacked | A:LEU141:C,O;ASN142:N | Amide | :RES1 | Π-Orbitals | ||
| :RES1:C22 -A:MET165 | 4.705 | Alkyl | :RES1:C22 | Alkyl | A:MET165 | Alkyl | ||
| A:HIE41 -:RES1:C22 | 4.433 | Π-Alkyl | A:HIE41 | Π-Orbitals | :RES1:C22 | Alkyl | ||