Instructions:
- Clicking on "Unmodified" loads the structure for the
non-mutated or unmodified enzyme in complex with a tight binding inhibitor
that contains a cyclohexane group. Clicking on Mut+cyclohexane will load the
structure of the mutant enzyme and the original (cyclohexane) drug.
-
Clicking on any of the buttons labeled 'Drug' loads the structure
of the mutant enzyme with one of the particular drugs.
- Clicking on "Simple View" shows the backbone atoms, the bound substrate in
thick sticks, and the sidechains of some important residues in thinner sticks.
- Clicking on "VdW 82" will place a van der Waals surface on the side-chain atoms of residue 82.
- Clicking on "Asp25" will display both active site aspartates (one from each chain).
|
|
The KI values of each of these combinations is:
| Enzyme | Drug | KI |
| Wild-type | Cyclohexane | 1 nM |
| Mutant | Cyclohexane | 50 nM |
| Mutant | Drug 1 | 1 nM |
| Mutant | Drug 2 | 20 nM |
| Mutant | Drug 3 | 200 nM |
| Mutant | Drug 4 | 40 nM |
|