Table 1 Interaction types with surrounding amino acids of SARS CoV 2 Main Protease (PDB ID: 6xbh) with REF-IN
Name | Distance (Å) | Category | Types | From | From Chemistry | To | To Chemistry | Angle DHA º | Angle HAY º |
|---|---|---|---|---|---|---|---|---|---|
A:ASN142:HN -:RES1:O4 | 2.299 | Hydrogen Bond | Conventional H-Bond | A:ASN142:HN | H-Donor | :RES1:O4 | H-Acceptor | 104.1 | 148.7 |
A:SER144:HG -:RES1:O5 | 2.624 | Hydrogen Bond | Conventional H-Bond | A:SER144:HG | H-Donor | :RES1:O5 | H-Acceptor | 103.5 | 94.8 |
A:GLN189:HE21 -:RES1:N1 | 2.086 | Hydrogen Bond | Conventional H-Bond | A:GLN189:HE21 | H-Donor | :RES1:N1 | H-Acceptor | 113.6 | 95.6 |
:RES1:H04 -A:HIS163:NE2 | 2.291 | Hydrogen Bond | Conventional H-Bond | :RES1:H04 | H-Donor | A:HIS163:NE2 | H-Acceptor | 130.0 | 107.8 |
A:LEU141:HA -:RES1:O4 | 2.771 | Hydrogen Bond | Carbon H-Bond | A:LEU141:HA | H-Donor | :RES1:O4 | H-Acceptor | 122.4 | 133.1 |
:RES1:H12 -A:GLU166:O | 2.521 | Hydrogen Bond | Carbon H-Bond | :RES1:H12 | H-Donor | A:GLU166:O | H-Acceptor | 118.2 | 146.4 |
:RES1:H242 -A:HIS163:NE2 | 2.323 | Hydrogen Bond | Carbon H-Bond | :RES1:H242 | H-Donor | A:HIS163:NE2 | H-Acceptor | 120.2 | 106.2 |
A:MET165:SD -:RES1 | 5.527 | Other | Π-Sulfur | A:MET165:SD | Sulfur | :RES1 | Π-Orbitals | ||
A:HIE41 -:RES1 | 4.089 | Hydrophobic | Π-Pi Stacked | A:HIE41 | Π-Orbitals | :RES1 | Π-Orbitals | ||
:RES1 -A:MET49 | 5.235 | Hydrophobic | Π-Alkyl | :RES1 | Π-Orbitals | A:MET49 | Alkyl | ||
:RES1 -A:MET165 | 4.468 | Hydrophobic | Π-Alkyl | :RES1 | Π-Orbitals | A:MET165 | Alkyl | ||