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Table 1 Modeling data for TaOMT2*

From: Structure-function relationships of wheat flavone O-methyltransferase: Homology modeling and site-directed mutagenesis

Ligand

Methylated product

H-bond (Ã…)

Distance from SAH-S(Ã…)

Tricetin

3'OH→3'OMe

-Asp263γCOO- - 3'OH → 1.53

4.92

  

-His262δNH - 5'OH →2.08

 
  

-Glu322δCOO- - 5'OH → 2.11

 
  

-Asn124δNH2 -5O → 1.74

 

Selgin

5'OH→5'OMe

-Gly305CO - 7OH → 2.10

5.72

  

-Asn124δNH2 - 4O →1.87

 
  

-Asn124δO - 5OH → 2.0

 
  

-Trp259CO - 4'OH → 2.61

 
  

-Asp263γCOO- - 5'OH → 2.30

 
  

-Asp263γCOO- - 4'OH → 2.05

 

Tricin

4'OH→4'OMe

-Gly305CO-7OH → 1.92

6.56

  

-Asn124δNH2 -4O → 1.60

 
  

-Asn124δO-5OH → 2.13

 
  

-Asp263γCOO--4'OH → 1.76

 
  1. *Tricetin, selgin, and tricin were docked manually into TaOMT2 using FlexX Single Receptor Module in Sybyl, and the H-bond distances were measured between the ligand hydroxyls and functional groups of neighboring residues as well as the catalytic site SAH-S.