Simulation report
Technical information
General information
Name: Angiotensin ii type 1 receptor in complex with modified ang ii
PDB id: 6DO1
Activation state: Active
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Potassium ion (261 mM), Chloride (322 mM)
Number of molecules:
Water: 10000
POPC: 178
Chloride: 58
Potassium ion: 47
2-(methylamino)ethanol: 1
Angiotensinogen: 1
Type-1 angiotensin II receptor: 1
Total number of atoms: 82574
Simulation details
Software and version: GROMACS, 2016.4
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.6 ns
Replicates: 1
Accumulated simulation time: 2.0082 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
257
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 727 | 227 | - | - | D |
| 728 | 228 | - | - | L |
| 730 | 230 | - | I | D |
| 730 | 230 | - | Q | - |
| 730 | 230 | - | K | - |
260
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 534 | 34 | 1x38 | D | X |
| 504 | 37 | - | Y | I |
| 508 | 41 | - | F | I |
Other molecules
