Table 9 Details of intermolecular interactions at the binding site of Temozolomide drug with proteins C-MET, C-ROS1 and ALK
Protein Name | Name of the site and pose number | Type of interaction | Category | The interacting amino acid in the binding site with Temozolomide drug | Distance |
|---|---|---|---|---|---|
2WGJ | DIRECT(P4) | Conventional hydrogen bond | Hydrogen bond | 5394:H16:A: MET1160:O | 2.24481 |
Carbon hydrogen bond | Hydrogen bond | 5394:H17A: PRO1158:O | 2.45839 | ||
Pi-Pi stacked | Hydrophobic | :5394—A: TYR1159 | 4.93012 | ||
Pi-alkyl | Hydrophobic | :5394—A:VAL1092 :5394—A:MET1211 :5394—A:MET1211 :5394—A:MET1160 :5394—A:ALA1108 :5394—A:ALA1108 | 4.83973 3.91876 3.77984 5.1382 4.89055 4.93458 | ||
Alkyl | Hydrophobic | A:ALA1226:5394:C13 :5394:C13:A:LEU1157 | 4.39785 4.69299 | ||
3ZBF | PDB(P4) | Conventional hydrogen bond | Hydrogen bond | 5394:H16:A:MET2029:O | 2.42253 |
Carbon hydrogen bond | Hydrogen bond | 5394:H17-A:GLU2027:O | 2.32972 | ||
Alkyl | Hydrophobic | 5394:C13—A:LEU2010 5394:C13—A:LEU2026 5394:C13—A:LEU2086 | 5.45684 4.55133 5.3763 | ||
Pi-alkyl | Hydrophobic | 5394—A:VAL1959 5394—A:ALA1978 5394—A:ALA1978 5394—A:LEU2028 5394—A:LEU2086 5394—A:LEU2086 | 5.24465 4.34067 3.69966 5.1594 4.34929 4.68103 | ||
2XP2 | RC(S1, P2) | Conventional hydrogen bond | Hydrogen bond | A:ARG1275:HH12-5394:O2 A:ARG1275:HH22-5394:O2 A:ARG1275:HH22-5394:N6 5394:H15-A:GLU1167:OE2 5394:H16—A:ASP1160:O | 2.24837 2.41096 2.23388 2.94087 2.61508 |
Carbon hydrogen bond | Hydrogen bond | A:ASP1160:HA—5394:N5 5394:H17- A:ASP1160:OD1 5394:H18- A:ASP1276:OD2 | 2.73974 2.25332 2.33541 | ||
Pi-anion | Electrostatic | A:ASP1163:OD2—5394 | 3.68967 |