Table 3.
Characteristic IFIEs between amino acid residues of MVH and three receptors, SLAM, Nectin-4, and CD46. The summations of these IFIE values over the MVH residues and their contributions to the total IFIE values in Table 1 are also shown.
| Hydrophobicity | Amino Acid Residues of MVH | IFIE Sum (kcal/mol) with Receptor Residues within 5 Å (a) | ||
|---|---|---|---|---|
| SLAM (Chain B in PDB Code 3ALZ) | Nectin-4 (Chain B in PDB Code 4JGT) | CD46 (Chain D in PDB Code 3INB) | ||
| Hydrophobic (neutral) amino acids | Leu464 (b) | −0.7 | −10.9 | −0.4 |
| Leu482 (b) | −1.4 | −0.2 | 2.5 | |
| Phe483 (b) | −12.3 | −10.0 | −6.6 | |
| Leu500 (b) | 0.2 | −11.7 | 9.3 | |
| Tyr524 (b) | −0.6 | −3.9 | −1.7 | |
| Tyr541 (b) | −8.6 | 3.7 | −4.3 | |
| Tyr543 (b) | −5.1 | −16.8 | −6.3 | |
| Ser548 (b) | −1.2 | −9.1 | −1.3 | |
| IFIE sum of the above values | −29.7 | −58.8 | −8.8 | |
| Contribution to the MVH-receptor interaction (c) | 4.2% | 17.4% | 3.1% | |
| Hydrophilic (charged) amino acids | Asp507 (d) | −133.2 | — (f) | — |
| Asp505 (d) | −107.7 | −0.4 | — | |
| Arg533 (d) | −80.5 | — | — | |
| Arg556 (d) | −74.2 | — | — | |
| Asp530 (d) | −67.6 | — | — | |
| IFIE sum above | −463.0 | |||
| IFIE sum/Total IFIE (e) | 65.4% | |||
(a) IFIEs were calculated between the MVH residue and the residues of receptors within the range of 5 Å from the MVH residue; (b) Amino acid residues in the hydrophobic pocket of MVH; (c) Contribution of the residues in the hydrophobic pocket to the MVH-receptor interaction calculated with the partial IFIE sum divided by the total IFIE in Table 1; (d) Top 5 amino acid residues of MVH calculated to have the most attractive IFIEs with SLAM; (e) IFIE sum divided by the total IFIE in Table 1; (f) “—” indicates that there is no residue in the receptor within the distance of 5 Å from the respective MVH residue.