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Table 3 Details of the docked drug, total drug pose generated in each docking method and details of the druggable binding site

From: Docking and dynamic simulation study of Crizotinib and Temozolomide drug with Glioblastoma and NSCLC target to identify better efficacy of the drug

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)