Table 5 The details of the druggable binding site, their docking score and binding energy, least complex energy and the main interaction showed amino acid residues at the binding site
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(P4) | 54.3362 | − 55.3656 | − 11,670.6518 | ASP2102 |
S1(P9) | 51.9164 | − 38.8334 | − 11,657.6084 | LYS1980 | |
DIRECT(P5) | 56.4637 | − 12.0296 | − 11,627.0789 | GLU2027,MET2029 | |
MOTIF(P1) | 71.1408 | − 29.3576 | − 11,648.4805 | HIS2006 | |
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, 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 |