Table 5. Results summary for alanine scanning of interface residues of NKX2.5 of NKX2.5-GATA4 protein complex.
| Residues | Mutation to Alanine | Change in binding affinity (∆∆Gb kcal/mol) | Possible Salt-bridges (DrugScorePPI) | ||
|---|---|---|---|---|---|
| BioLuminate | BeatMusic | DrugScorePPI | |||
| Ser13 | K → A | 3.31 | 0.92 | 0.46 | - |
| Val14 | V → A | 0.08 | 0.03 | 0.06 | - |
| Lys15 | K → A | -3.07 | 0.92 | 1.13 | - |
| Asp16 | D → A | 8.65 | 0.68 | 0.8 | X |
| Ile17 | I → A | -0.03 | 0.08 | - | - |
| Leu18 | L → A | 0.12 | 0.16 | 0.16 | - |
| Asn19 | N → A | 3.59 | 1.26 | 1.37 | - |
| Leu20 | L → A | 0.63 | 0.08 | 0.08 | - |
| Glu21 | E → A | 2.09 | 0.04 | - | - |
| Gln22 | Q → A | 2.58 | 0.43 | 0.04 | - |
| Gln23 | Q → A | 2.78 | 0.28 | 0.54 | - |
| Gln24 | Q → A | 1.04 | 0.3 | - | - |
| Arg25 | R → A | 2.95 | 0.44 | 0.34 | - |
| Ser26 | S → A | -0.01 | -0.24 | - | - |
| Leu27 | L → A | 0.02 | 0.3 | - | - |
| Ala28 | - | - | - | - | - |
| Ala29 | - | - | - | - | - |
| Ala30 | - | - | - | - | - |
| Gly31 | G → A | -1.74 | 0.45 | - | - |
| Glu32 | E → A | 7.44 | 0.99 | 1.2 | X |
| Leu33 | L → A | 0.02 | 0.6 | 0.06 | - |
| Ser34 | S → A | 0.06 | 0.05 | - | - |
| Ala35 | - | - | - | - | - |
| Arg36 | R → A | -2.26 | 0.57 | 0.35 | - |
| Leu37 | L → A | -0.08 | 0.2 | - | - |
| Glu38 | E → A | 1.02 | -0.09 | - | - |
The key residues are highlighted. ∆∆Gb value higher than zero means decrease in binding affinity and value less than zero means increase in binding affinity.