Simulation report
Technical information
General information
Name: Evolved agonist-bound neurotensin receptor 1 - case study 4 (apoform)
PDB id: 4BWB
Activation state: Inactive
Description: -
Submitted by: Brian Medel, IMIM
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Number of molecules:
Water: 12773
POPC: 119
Neurotensin receptor type 1: 1
Total number of atoms: 59348
Simulation details
Software and version: ACEMD, 3.5
Forcefield and version: Charmm37, 37
Time step : 4.0 fs
Delta : 2.0 ns
Replicates: 10
Accumulated simulation time: 20.0 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Receptor
PDB id: 4BWB
Neurotensin receptor type 1
Mutations
Table of simulated mutations
(Mutations shown in blue at the viewer)
| Residue ID | Residue seq. position | Generic num. | From | To |
|---|---|---|---|---|
| 139 | 83 | 1x51 | S | G |
| 142 | 86 | 1x54 | A | L |
| 146 | 90 | 1x58 | R | - |
| 146 | 90 | 1x58 | K | - |
| 146 | 90 | 1x58 | K | - |
| 146 | 90 | 1x58 | S | - |
| 146 | 90 | 1x58 | L | - |
| 152 | 96 | 2x38 | T | R |
| 154 | 98 | 2x40 | H | D |
| 156 | 100 | 2x42 | H | Y |
| 170 | 114 | 2x551 | L | F |
| 172 | 116 | 2x57 | M | L |
| 175 | 119 | 2x60 | E | D |
| 194 | 138 | 3x26 | R | K |
| 201 | 145 | 3x33 | D | E |
| 212 | 156 | 3x44 | A | V |
| 218 | 162 | 3x50 | R | L |
| 264 | 208 | - | R | L |
| 312 | 229 | 5x36 | V | L |
| 313 | 230 | 5x37 | K | R |
| 318 | 235 | 5x42 | V | L |
| 331 | 248 | 5x54 | I | A |
| 338 | 255 | 5x61 | I | A |
| 340 | 257 | 5x63 | N | R |
| 341 | 258 | 5x64 | K | R |
| 346 | 263 | 5x69 | H | - |
| 346 | 263 | 5x69 | Q | - |
| 346 | 263 | 5x69 | A | - |
| 346 | 263 | 5x69 | A | - |
| 346 | 263 | 5x69 | E | - |
| 346 | 263 | 5x69 | Q | - |
| 346 | 263 | 5x69 | G | - |
| 346 | 263 | 5x69 | R | - |
| 346 | 263 | 5x69 | V | - |
| 346 | 263 | 5x69 | C | - |
| 346 | 263 | 5x69 | T | - |
| 346 | 263 | 5x69 | V | - |
| 346 | 263 | 5x69 | G | - |
| 346 | 263 | 5x69 | T | - |
| 346 | 263 | 5x69 | H | - |
| 346 | 263 | 5x69 | N | - |
| 346 | 263 | 5x69 | G | - |
| 346 | 263 | 5x69 | L | - |
| 346 | 263 | 5x69 | E | - |
| 346 | 263 | 5x69 | H | - |
| 346 | 263 | 5x69 | S | - |
| 346 | 263 | 5x69 | T | - |
| 346 | 263 | 5x69 | F | - |
| 346 | 263 | 5x69 | N | - |
| 346 | 263 | 5x69 | M | - |
| 346 | 263 | 5x69 | T | - |
| 346 | 263 | 5x69 | I | - |
| 356 | 273 | 6x32 | H | R |
| 383 | 300 | 6x59 | C | V |
