Table 3.
Interactions of four selected ligands and a reference compound with the PLpro active site.
| Compound | Interacting residues (type and distance in Å) |
|---|---|
| 89–00 | Pro248a (pi-alkyl 4.21, 4.80), Tyr273 (HBb, 2.63), Gly163 (halogen bond, 3.47, pi-amide, 4.53), Lys157 (HB, 2.65), Asp164 (pi-anion, 4.13), Tyr268 (pi-pi T-shaped, 4.95, 5.25, 5.07) |
| 89–07 | Glu167 (pi-anion, 4.34), Gln269 (HB, 2.68), Asp164 (pi-anion, 4.02), Tyr264 (HB, 1.75, alkyl, 4.28), Gly163 (halogen bond, 2.78, 3.06), Leu162 (halogen bond, 2.96, alkyl, 4.23), Pro248 (pi-alkyl, 4.24, 4.73), Tyr273 (HB, 2.30), Tyr268 (pi-pi T-shaped, 4.81, 5.30, 4.93) |
| 89–32 | Lys157 (HB, 1.89), Gly163 (carbon HB, 2.66, pi-amide, 4.39), Asp164 (HB, 2.45, pi-anion, 4.00), Tyr273 (HB, 2.32), Pro248 (pi-alkyl, 4.29, 4.93), Tyr268 (pi-pi T-shaped, 5.13, 4.89, 5.20, HB, 1.99), Gln269 (HB, 1.84) |
| 89–38 | Pro248 (pi-alkyl, 4.24, 4.57), Pro247 (pi-alkyl, 5.48), Asp164 (pi-anion, 4.30), Gly163 (pi-amide, 4.14, 4.34), Lys157 (pi-cation, 3.03), Gln269 (pi-sigma, 2.68), Tyr273 (HB, 2.53), Tyr268 (pi-pi T-shaped, 4.96, 5.32, 5.49) |
| GRL0617 | Leu162 (alkyl, 4.15), Asp164 (HB, 1.93, pi-anion, 4.36), Pro247 (pi-alkyl, 5.28), Pro248 (pi-alkyl, 4.58, 4.36, alkyl, 4.52), Tyr264 (pi-alkyl, 3.91, 4.76), Tyr268 (pi-pi T-shaped, 5.09, 5.26, 5.30, carbon HB, 2.63), Gln269 (HB, 1.83, pi-sigma, 2.58), Tyr273 (pi-alkyl, 5.26) |
a
Residues in boldface are important for substrate binding with PLpro [33].
b
HB = Conventional hydrogen bond.