- 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:
|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|