Table I.
Overview of the MD Simulations. I: PDB Entry 2FPI, II: PDB Entry 2FP2
| Simulation name | X-ray starting structure | Form | Ligand | Number of water molecules |
|---|---|---|---|---|
| dMtCM-I | I | Dimer | – | 36619 |
| dMtCM-CHR | II | Dimer | Chorismate | 36585 |
| dMtCM-TSA | II | Dimer | Transition state analog | 36587 |
| dMtCM-PRE | II | Dimer | Prephenate | 36591 |
| mMtCM-I | I | Monomer | – | 21539 |
| mMtCM-II | II | Monomer | – | 24040 |
| mMtCM-CHR | II | Monomer | Chorismate | 21351 |
| mMtCM-TSA | II | Monomer | Transition state analog | 20993 |
| mMtCM-PRE-1 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-2 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-3 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-4 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-5 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-6 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-7 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-8 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-9 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-10 | II | Monomer | Prephenate | 21309 |
| mMtCM-PRE-11 | II | Monomer | Prephenate | 21309 |