Table 1.
Details of molecular interactions in the binding site and PAS sites of docked complexes.
| Ligands | PAS site | Catalytic site | ||||||
|---|---|---|---|---|---|---|---|---|
| Residue | No. of H bonds | No. of hydrophobic interactions | Site of H bond | Residues | No. of H bonds | No. of hydrophobic interactions | Site of H bond | |
| K | PHE 295 TYR 124 | 2 | 7 |
αN*-O3+
OH*-N2+ |
TYR 337 ARG 296 | 2 | 6 | OH*-O2+
C=O*-N2+ |
| S1 | TYR 337 | 1 | 10 | OH*-O2+ | HIS 447 TYR 337 |
2 | 12 | Nε2*-O1+
OH*-O3+ |
| S3 | SER 293 TYR 337 |
2 | 9 | OG*-O5+
OH*-O2+ |
HIS 447 TYR 337 SER 125 |
3 | 9 | Nε2*-O1+
OH*-O3+ OG*-O5+ |
| S4 | — | 0 | 10 | — | — | 0 | 13 | — |
| S7 | — | 0 | 10 | — | ARG 296 | 1 | 10 | αN*-CL2+ |
*Atom from amino acid residues, +atom from ligand.