Table 2.
LPC/CSU analysis of the interactions of the amino acids in the ligand-binding pocket of MUP20 with menadione.
| Residue position | Distancea | Surfaceb | Hphi-Hphic | A-Ad | Hpho-Hphoe | Hpho-Hphif |
|---|---|---|---|---|---|---|
| M57 | 5.5 Å | 11.7 Å2 | − | − | + | − |
| V59 | 4.8 Å | 24.0 Å2 | − | − | + | − |
| L73 | 3.3 Å | 36.8 Å2 | − | − | + | − |
| F75 | 5.0 Å | 19.1 Å2 | − | − | + | − |
| L88 | 3.6 Å | 26.7 Å2 | − | − | + | − |
| V101 | 4.9 Å | 7.2 Å2 | − | − | + | − |
| Y103 | 3.4 Å | 41.5 Å2 | − | − | + | − |
| N107 | 4.7 Å | 5.8 Å2 | − | − | − | + |
| F109 | 3.7 Å | 35.9 Å2 | − | − | + | − |
| I122 | 3.9 Å | 22.2 Å2 | − | − | + | − |
| L124 | 3.4 Å | 20.3 Å2 | − | − | + | + |
| L135 | 3.8 Å | 13.0 Å2 | − | − | + | − |
| E137 | 2.5 Å | 46.3 Å2 | + | − | − | + |
| Y139 | 3.4 Å | 14.3 Å2 | + | − | − | − |
aThe closest measured distance (Å) between atoms of the ligand and the residue. bContact surface area (Å2) between the ligand and the residue. cHydrophilic-hydrophilic contact. dAromatic-aromatic contact. eHydrophobic-hydrophobic contact. fHydrophobic-hydrophilic contact.