Table 3 Details of the docked drug, total drug pose generated in each docking method and details of the druggable binding site
Protein Name | Docked drug | Docking method | Site generated/key amino acid point selected | Total drug pose generated | Drug pose docked on the total number of site | Pose number and druggable site |
|---|---|---|---|---|---|---|
2WGJ | Temozolomide | |||||
PDB | 1 | 43 | 1((43) | PDB(P9), PDB(P4) | ||
RC | 5(S1,S2,S3,S4,S5,S6,S7,S8,S9,S10) | 62 | 4(S1(7),S2(39),S4(3),S6(13)) | (RC(S1,P4),(S1,P6)) | ||
DIRECT | 1(Pro1158, Met1160) | 29 | 1(29) | DIRECT(P4) | ||
MOTIF | 1(Pro1158, Met1160, DFG motif Asp1222,Phe1223,Gly1224) | 13 | 1(13) | MOTIF(P1,P11) | ||
3ZBF | Temozolomide | |||||
PDB | 1 | 51 | 1(51) | PDB(P3, P4) | ||
RC | 14(S1,S2,S3,S4,S5,S6,S7,S8,S9,S10,S11,S12,S13,S14) | 105 | S1(32),S4(30),S6(33),S8(6),S10(1),S11(3) | S1(P4,P9) | ||
DIRECT | 1(Glu2027,Met2029) | 100 | 1(100) | DIRECT(P5) | ||
MOTIF | 1(Glu2027,Met2029, DFG motif Asp2102,Phe2103,Gly2104) | 94 | 1(94) | MOTIF(P1) | ||
2XP2 | Temozolomide | |||||
PDB | 1 | 51 | 1(51) | PDB(P3) | ||
RC | 10(S1,S2,S3,S4,S5,S6,S7,S8,S9,S10) | 40 | S1(5),S2(19),S6(2),S7(7),S8(2),S10(5) | RC(S1(P2,P4)) | ||
DIRECT | 1(Glu1197,Met1199) | 5 | 1(5) | DIRECT(P3) | ||
MOTIF | 1(Glu1197,Met1199,DFG motif Asp1270,Phe1271,Gly1272) | 3 | 1(3) | MOTIF(P2) | ||