Table 3.
Details of compounds from hydrogen bonds with one or more key active site residues.
| No | Compound full name | Molecular weight | Key active site residues with H-bonds | Binding affinity | ||
|---|---|---|---|---|---|---|
| R120 (106) | Y355 (341) | Y385 (371) | ||||
| 1. Compounds form hydrogen bonds with three catalytic triad residues | ||||||
| DC012 | Azelaic acid | 188.22 | 1 | 1 | 1 | − 5.6 |
| 2. Compounds form hydrogen bonds with two catalytic triad residues | ||||||
| DB019 | Senkyunolide F | 206.24 | 1 | 1 | 0 | − 7.2 |
| DA108 | Tetradecanoic acid | 228.37 | 1 | 1 | 0 | − 6 |
| DA175 | 5-Acetoxymethylfurfural | 168.15 | 0 | 1 | 1 | − 5.8 |
| DA164 | Trans,trans-2,4-Hexadienyl acetate | 140.18 | 1 | 1 | 0 | − 5.1 |
| DA114 | 10-Undecenal | 168.28 | 1 | 1 | 0 | − 5 |
| ZF04 | Tyrosine | 181.191 | 0 | 1 | 1 | − 4.5 |
| 3. Compounds form hydrogen bonds with one catalytic triad residue | ||||||
| DB004 | E-Butylidenephthalide | 188.22 | 0 | 0 | 1 | − 7.4 |
| DB005 | Butylphthalide | 190.24 | 0 | 0 | 1 | − 7.4 |
| DA012 | 4-Hydroxy-3-butylphthalide | 206.24 | 0 | 0 | 1 | − 7.4 |
| DB024 | 3-Butylidenephthalide | 188.22 | 0 | 0 | 1 | − 7.3 |
| DA053 | 2,4-Dimethylbenzaldehyde | 134.17 | 0 | 0 | 1 | − 6.5 |
| DA153 | Methyl linolenate | 292.5 | 0 | 0 | 1 | − 6.3 |
| DA216 | P-hydroxyacetophenone | 136.15 | 0 | 0 | 1 | − 5.9 |
| DA145 | E-10-pentadecenol | 226.4 | 1 | 0 | 0 | − 5.8 |
| DA134 | Benzaldehyde | 106.12 | 0 | 0 | 1 | − 5.3 |
| DA173 | 2-Nonanone | 142.24 | 0 | 0 | 1 | − 5.2 |
| DA165 | 2-Undecanone | 170.29 | 0 | 0 | 1 | − 5.1 |
| DA196 | 6-Undecanone | 170.29 | 0 | 0 | 1 | − 5.1 |
| ZF02 | Leucine | 131.175 | 0 | 0 | 1 | − 4.9 |
| DA172 | 4-Octanone | 128.21 | 0 | 0 | 1 | − 4.9 |