Table 2 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 | Crizotinib | PDB | 1 | 93 | 1(93) | PDB(P6) |
RC | 10(S1,S2,S3,S4,S5,S6,S7,S8,S9,S10) | 164 | 2(S1(99),S2(65)) | RC(S2,P4)) | ||
DIRECT/ Site-specific | 1(Pro1158, Met1160) | 94 | 1(94) | DIRECT(P2) | ||
MOTIF | 1(Pro1158, Met1160, DFG motif Asp1222,Phe1223,Gly1224) | 2 | 1(2) | NIL | ||
3ZBF | ||||||
Crizotinib | PDB | 1 | 95 | 1(95) | PDB(P6) | |
RC | 14(S1,S2,S3S4,S5,S6,S7,S8,S9,S10,S11,S12,S13,S14) | 51 | S1(3),S4(13),S6(35) | RC(S1,P4) | ||
DIRECT | 1(Glu2027,Met2029) | 67 | 1(67) | DIRECT(P3) | ||
MOTIF | 1(Glu2027,Met2029,DFG motif Asp2102,,Phe2103,Gly2104) | 74 | 1(74) | MOTIF(P1) | ||
2XP2 | Crizotinib | PDB | 1 | 97 | 1(97) | PDB(P10) |
RC | 10(S1,S2,S3,S4,S5,S6,S7,S8,S9,S10) | 102 | S1(96),S2(6) | RC(S1,P8) | ||
DIRECT | 1(Glu1197, Met1199) | 100 | 1(100) | DIRECT(P1) | ||
MOTIF | 1(Glu1197,Met1199,DFG motif Asp1270,Phe1271,Gly1272) | 94 | 1(94) | MOTIF(P9) | ||