Table 7 Docking results of a best-docked complex of Temozolomide drug with C-MET, C-ROS1 and ALK proteins
Protein name and drug name | Type of docking | Docking score | Binding energy (kcal/mol) | Complex energy (kcal/mol) | Interacting residues |
|---|---|---|---|---|---|
2WGJ | PDB(P9) | 72.1914 | 7.4427 | − 11,266.0096 | ARG1208 |
PDB(P4) | 74.4989 | − 16.3492 | − 11,289.7872 | MET1160 | |
DRUG-TEMOZOLOMIDE | RC(S1,P6) | 65.8739 | 20.7625 | − 11,295.5088 | ARG1227, GLU1127 |
RC (S1, P4) | 67.5009 | − 25.2079 | − 11,302.4869 | ARG1227 | |
DIRECT(P4) | 68.0813 | − 27.8584 | − 11,305.0830 | PRO1158, MET1160 | |
MOTIF(P1) | 74.7354 | − 32.2530 | − 11,309.5066 | ARG1208 | |
MOTIF(P11) | 56.0548 | − 19.8256 | − 11,292.9200 | PRO1158, MET1160 | |
3ZBF | PDB(P3) | 60.5055 | − 21.2784 | − 11,597.8 | LYS1980,ARG2083 |
PDB(P4) | 58.5464 | − 40.5732 | − 11,659.6814 | MET2029,GLU2027 | |
DRUG-TEMOZOLOMIDE | S1(P9) | 51.9164 | − 38.8334 | − 11,657.6084 | LYS1980 |
DIRECT(P5) | 56.4637 | − 12.0296 | − 11,627.0789 | GLU2027,MET2029 | |
2XP2 | PDB(P3) | 61.6198 | − 3.4005 | − 11,693.1778 | GLU1197,MET1199 |
DRUG-TEMOZOLOMIDE | RC(S1,P2) | 60.1738 | − 44.4725 | − 11,734.7565 | ARG1275, ASP1160, GLU1167 |
RC(S1, P4) | − 59.7869 | − 59.7869 | − 11,750.1009 | LYS1150,ARG1275 | |
DIRECT(P3) | 61.0851 | − 25.9935 | − 11,715.3869 | MET1199 | |
MOTIF(P2) | 52.4923 | − 27.8563 | − 11,717.0798 | LYS1150,ASP1249,ASP1270 |