Table 1.
The binding affinity of NAD+ with the WT and selected mutants of PTDH.
| Enzyme | Affinity (Kcal/mol) | No. of H-bond interactions | Residues involved in hydrogen bonding |
|---|---|---|---|
| WT | − 10.6 | 6 | D261-P235-A155-I156-2K76 |
| C236A | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A175 |
| C236M | − 11 | 8 | D261-P235-A155-I156-2K76-E175-R237 |
| C236S | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| C236T | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| I293A | − 11.3 | 10 | D261-P235-A155-I156-2K76-E175-T104-R237-A176 |
| I293G | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| I293L | − 11.3 | 10 | D261-P235-A155-I156-2K76-E175-T104-R237-A176 |
| I293V | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-T104 |
| K177A | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| K177H | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| K177R | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| L217A | − 11 | 7 | D261-P235-A155-I156-2K76-E175 |
| L217I | − 11.2 | 9 | D261-P235-A155-I156-2K76-E175-R237-A176 |
| M153A | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| P235A | − 11.3 | 10 | D261-A235-A155-I156-2K76-G294-A176-E175-C236 |
| V262A | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| V262I | − 11.3 | 9 | D261-P235-A155-I156-2K76-E175-R237-A176 |
| V262L | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| A207G | − 11 | 6 | D261-P235-A155-I156-2K76 |
| A207I | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| A207L | − 11.1 | 7 | D261-P235-A155-I156-2K76-A176 |
| A207V | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| M153C | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| M153S | − 11.1 | 6 | D261-P235-A155-I156-2K76 |
| N211A | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| N211D | − 11.1 | 7 | D261-P235-A155-I156-2K76-A176 |
| T104A | − 11 | 7 | D261-P235-A155-I156-2K76-A176 |
| A155I | − 11.2 | 9 | D261-P235-I155-I156-2K76-L210-T104 |
| G152A | − 11.1 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| G157A | − 11.1 | 7 | D261-P235-A155-I156-2K76-A176 |
| G157I | − 11.3 | 9 | D261-P235-A155-I156-2K76-E175-R237-A176 |
| G157L | − 11.1 | 7 | D261-P235-A155-I156-2K76-A176 |
| G157V | − 11.1 | 7 | D261-P235-A155-I156-2K76-A176 |
| L151A | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
| L151I | − 11 | 8 | D261-P235-A155-I156-2K76-E175-A176 |
The mutant in bold are selected for MD simulations.