Table 4 Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6XBH) with inhibitor Index number 46
Name | Distance(Å) | Interaction Types | From | From Chemistry | To | To Chemistry | Angle º DHA | Angle º HAY |
|---|---|---|---|---|---|---|---|---|
A:THR26:HN -:RES1:O5 | 1.620 | Conventional H-Bond | A:THR26:HN | H-Donor | :RES1:O5 | H-Acceptor | 168.2 | 106.2 |
A:CYS44:HG -:RES1:O4 | 1.923 | Conventional H-Bond | A:CYS44:HG | H-Donor | :RES1:O4 | H-Acceptor | 156.7 | 92.5 |
A:GLN189:HE22 -:RES1:O1 | 2.273 | Conventional H-Bond | A:GLN189:HE22 | H-Donor | :RES1:O1 | H-Acceptor | 130.2 | 155.0 |
:RES1:H16 -A:THR26:O | 2.131 | Conventional H-Bond | :RES1:H16 | H-Donor | A:THR26:O | H-Acceptor | 122.6 | 126.1 |
:RES1:H9 -A:THR26:O | 2.638 | Conventional H-Bond | :RES1:H9 | H-Donor | A:THR26:O | H-Acceptor | 109.4 | 147.5 |
A:THR25:HA -:RES1:O5 | 2.926 | Carbon H-Bond | A:THR25:HA | H-Donor | :RES1:O5 | H-Acceptor | 133.6 | 116.9 |
:RES1:H19 -A:MET49:O | 2.452 | Carbon H-Bond | :RES1:H19 | H-Donor | A:MET49:O | H-Acceptor | 157.3 | 118.8 |
A:CYS44:SG -:RES1 | 5.917 | Π-Sulfur | A:CYS44:SG | Sulfur | :RES1 | Π-Orbitals | ||
A:CYS145:SG -:RES1 | 5.193 | Π-Sulfur | A:CYS145:SG | Sulfur | :RES1 | Π-Orbitals | ||
A:CYS145 -:RES1 | 5.159 | Alkyl | A:CYS145 | Alkyl | :RES1 | Alkyl | ||
A:HIE41 -:RES1 | 3.784 | Π-Alkyl | A:HIE41 | Π-Orbitals | :RES1 | Alkyl | ||
A:HIE41 -:RES1 | 4.411 | Π-Alkyl | A:HIE41 | Π-Orbitals | :RES1 | Alkyl | ||
:RES1 -A:MET49 | 4.817 | Π-Alkyl | :RES1 | Π-Orbitals | A:MET49 | Alkyl | ||