Table 3.
Interactions of N-feruloyltyramine derivatives with 1NCF chains of Tumor Necrosis Factor Receptor-1 (TNFR1).
| Gene ID | Compounds | GCE | aVdW | rVdW | ACE | Number of Contacts Clashes−1 | Ligand Efficiency (kcal mol−1 per non-H) | Amino Acid Residues with Contacts |
|---|---|---|---|---|---|---|---|---|
| 1NCF Chain A |
1 | -40.43 | -17.38 | 3.06 | -12.76 | 90/8 | -1.68 | G87, C88, K90, N91, Q92, Y93, R94, C107, C119, Q120, E121 |
| 2 | -38.02 | -14.94 | 1.83 | -12.37 | 82/6 | -1.81 | I75, C88, R89, K90, N91, Q92, C107, C119, Q120, E121 | |
| 3 | -37.07 | -18.22 | 2.44 | -8.43 | 85/5 | -1.76 | Y93, F105, N106, C107, S108, L109, L111, N124, N138, E139 | |
|
4 |
-40.42 |
-19.04 |
5.03 |
-12.07 |
100/9 |
-1.79 |
I75, G87, C88, K90, N91, Q92, R94, C107, S118, C119 |
|
| 1NCF Chain B | 1 | -41.82 | -18.14 | 4.74 | -14.11 | 89/6 | -1.74 | N228, N243, C244, S245, L246, C247, V252, S255, C256, T262 |
| 2 | -41.89 | -18.05 | 4.02 | -13.63 | 86/3 | -1.99 | R226, K227, N228, Q229, C244, S245, L246, C247, V252, S255, C256, T262 | |
| 3 | -39.45 | -18.65 | 5.94 | -12.54 | 93/3 | -1.87 | R226, K227, N228, Q229, C244, S245, L246, V252, S255, C256, T262 | |
| 4 | -32.66 | -17.49 | 3.57 | -8.02 | 85/11 | -1.3 | R204, Q209, T221, V222, C223, R231, Y233, E236, F239 |
Note: GCE, Global Contact Energy; aVdW, Van der Waals attractive; rVdW, Van der Waals repulsive; ACE, Atomic Contact Energy.