| Ligand |
Adjacent Products from assay* -OH |
Distance to His271(A°) |
Distance to AdoMet-S(A°) |
H-bond |
vdW+Hbond+ desolvation energy |
| Quercetin 3'-MeQ |
3'-OH |
2.6 |
4 |
His185•••1O |
178.82nM |
| 3-MeQ |
3-OH |
4.6 |
6.6 |
Asp272•••4'OH |
3-MeQ |
| |
|
Glu299•••4'OH |
|
| 7-MeQ |
7-OH |
5.1 |
5.9 |
Asp272···3'OH |
|
| |
|
Leu128···7OH |
|
| |
Gln325···5OH |
146.01nM |
| |
Cyc318···7OH |
|
| 3-MeQ |
3'-OH |
3.9 |
11.2 |
Asp272···3'OH |
N/A |
| 3, 3'-diMeQ |
4'-OH |
3.8 |
10.8 |
Asp272···4'OH |
|
| |
|
Leu128···7OH |
|
| 3'-MeQ |
4'-OH |
3.7 |
7 |
Glu299···4'OH |
N/A |
| 3',4'-diMeQ |
|
|
|
His185···1O |
|
| |
|
| 7-MeQ |
3'-OH |
4.2 |
5.3 |
His185···1O |
N/A |
| 7, 3'-diMeQ |
4'-OH |
4.6 |
6.6 |
Glu331···3'OH |
|
*Reaction products were characterized by TLC, HPLC and LC-MS as described in
the Methods section. |