Skip to main content

Table 1 Docking results of CYP6AA3 and CYP6P7 homology models

From: Homology modeling of mosquito cytochrome P450 enzymes involved in pyrethroid metabolism: insights into differences in substrate selectivity

Enzymes and insecticidesa

Binding sitesb

Estimate free energy (kcal/mol)

Distance from heme iron (Ã…)c

Predicted contact residuesd

CYP6AA3

    

Permethrin

Gem

-7.31

3.26

(P217)2, R220, (F309, A310, T314)4, T317, (P375, V376)5, (M491)6

 

C5-PB

-8.18

3.03

(H120)1, (V306, F309, A310, E313, T314)4, (P375)5, (L492)6

 

C4/-PB

-7.86

3.97

(E112, P116, H120, F122)1, (F305, F309, A310, T314)4, (V376, I380)5

Cypermethrin

Gem

-9.10

3.01

(E112, P116, H120)1, (R220)2, (F309, A310, T314)4, (I380, R381)5

 

C5-PB

-9.6

3.14

(F122)1, (A310, T314)4, (P375, V376, P377, R381)5, (M491, L492)6

 

C4/-PB

-9.64

4.38

(E112, H120, F122)1, (V306, F309, A310, T314)4, (V376, I380, R381, V382)5

 

CN

-9.41

4.09

(H120, F122)1, (V306, F309, A310, T314)4, (P375, V376)5, (L492)6

Deltamethrin

Gem

-8.50

3.45

(E112, H120, F122)1, (A310, E313, T314)4, (P375, V376, I380, R381)5, (M491)6

 

C5-PB

-8.66

3.31

(H120, F122)1, (F309, A310, T314)4, (V376, Q378, I380, R381)5

 

C4/-PB

-8.52

3.49

(F122)1, (A310, T314)4, (P375, V376, I380, R381, V382)5, (M491, L492)6

 

CN

-8.74

4.35

(H120, F122)1, (F309, A310, T314)4, (P375, V376, P377, Q378, I380, R381)5

λ-cyhalothrin

Gem

-7.90

3.31

(H120, F122)1, (P217, N221)2, (F309, A310, T314)4, (P375, V376)5, (M491, L492)6

 

C5-PB

-6.94

3.82

(H120, F122)1, (T314)4, (V376, R381)5

 

C4/-PB

-7.65

3.02

(Y109, E112)1, (R220)2, (F309, A310, T314)4, (P375, V376, I380, R381)5

 

CN

-7.89

3.51

(H120, F122)1, (V306, F309, A310, E313, T314)4, T317, (P375, V376, I380)5, (L492)6

CYP6P7

    

Permethrin

C5-PB

-6.45

3.35

(L313, A314, E317, T318)4, (L380, E381, S382, I383, R385)5, (F494, I495)6

Cypermethrin

Gem

-8.92

3.52

(F110, F123)1, (T220)2, (L313, A314, T318)4, (E381, R385)5, (F494)6

 

C4/-PB

-9.50

3.31

(L313, A314, E317, T318)4, (L380, E381, S382, I383, R385)5, (F494, I495)6

Deltamethrin

C4/-PB

-8.17

3.53

(F123)1, (T220)2, (A314, T318)4, (L380, E381, R385)5, (F494, I495, L496)6

λ-cyhalothrin

C4/-PB

-8.52

4.17

(E317, T318)4, T321, (L380, E381, S382, R385)5, (I495, L496)6

  1. aChemical structures of insecticides are shown in Additional file 3.
  2. bPredicted metabolic sites are indicated as following: Gem, geminal-dimethyl group in acid moiety; C5-PB, carbon 5 of phenoxybenzyl group in alcohol moiety; C4/-PB, carbon 4/of phenoxybenzyl group in alcohol moiety; and CN, cyano group. cDistances between the heme iron and putative metabolic sites are measured.
  3. dResidues are grouped based on substrate recognition sites (SRSs) in parentheses. Superscript represents order of SRS.
Back to article page

BMC Research Notes

ISSN: 1756-0500

Contact us