Table 6. Results summary for alanine scanning of interface residues of GATA4 of NKX2.5-GATA4 protein complex.
| Residues | Mutation to Alanine | Change in binding affinity (ΔΔGb kcal/mol) | Possible Salt-bridges (DrugScorePPI) | ||
|---|---|---|---|---|---|
| BioLuminate | BeatMusic | DrugScorePPI | |||
| Asn239 | N → A | 0.1 | -0.03 | -0.06 | - |
| Ala240 | - | - | - | - | - |
| Cys241 | C → A | 0.52 | 0.34 | 0.28 | - |
| Gly242 | G → A | -0.04 | 0.04 | - | - |
| Leu243 | L → A | 0.29 | 0.18 | 0.27 | - |
| Tyr244 | Y → A | 3.61 | 1.72 | 0.55 | - |
| His245 | H → A | 0.12 | 0.20 | - | - |
| Lys246 | K → A | -0.78 | 0.11 | - | - |
| Met247 | M → A | 5.28 | 0.51 | 0.19 | - |
| Asn248 | N → A | 1.79 | 0.43 | 0.32 | - |
| Gly249 | G → A | -0.02 | -0.13 | - | - |
| Ile250 | I → A | 0.18 | 0.58 | 0.67 | - |
| Asn251 | N → A | -0.09 | 0.23 | 0.07 | - |
| Arg252 | R → A | 2.18 | 1.41 | 0.45 | X |
| Pro253 | P → A | 0.62 | 0.32 | - | - |
| Leu254 | L → A | 0.98 | 0.16 | 0.16 | - |
| Ile255 | I → A | 1.98 | 0.52 | 0.52 | - |
| Lys256 | K → A | -0.13 | 0.00 | 0.05 | - |
| Pro257 | P → A | 2.85 | 0.27 | - | - |
| Gln258 | Q → A | 0.82 | 0.63 | 0.37 | - |
| Arg259 | R → A | 0.86 | 0.15 | 0.01 | - |
| Arg260 | R → A | 16.32 | 1.77 | 1.70 | X |
| Leu261 | L → A | 0.53 | -0.06 | 0.07 | - |
| Ser262 | S → A | 0.47 | 0.46 | 0.26 | - |
| Ser263 | S → A | 0.34 | 0.46 | - | - |
| Ser264 | S → A | -0.24 | 0.25 | - | - |
| Arg265 | R → A | 0.22 | 0.19 | - | - |
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.