Table 4. Interactions of zafirlukast with the active site of RdRp.
|
Functional group |
Residue |
Bond |
Distance (Å) |
|
Carbamate-NHCOO- |
Cys622 |
H-bond (D-S) |
2.61 |
|
Carbamate-NHCOO- |
Asp623 |
H-bond (D-S) |
2.24 |
|
Carbamate-NHCOO- |
Asp760 |
H-bond (A-B) |
2.29 |
|
Amide-CONH- |
Asp761 |
H-bond (A-B) |
2.06 |
|
Amide-CONH- |
Cys813 |
H-bond (D-S) |
2.91 |
|
Amide-CONH- |
Ser814 |
H-bond (D-S) |
1.83 |
|
Benzene sulfonyl |
Asp618 |
Electrostatic/pi-anion |
4.65 |
|
Benzene sulfonyl |
Trp800 |
Pi-sulfur |
4.84 |
For amino acid, A: H-bond acceptor, D: H-bond donor, B: Backbone interaction, S: Sidechain interaction. Light green: Carbon hydrogen bond, Green: H-bond, Orange: Electrostatic interactions, Pink: Hydrophobic interactions, RdRp: RNA-dependent RNA polymerase