Published June 2025
| Version v1
Dataset
Open
M2 muscarinic receptor bound to Iperoxo agonist in the presence of 10% THP 40 ns
Description
M2 muscarinic receptor bound to Iperoxo agonist (LIG) in the presence of 10 % Thieno[2,3-b]pyridine (THP). The system in the water-POPC bilayer. 0.15M Na+ and Cl- ions.
Trajectory originally donated to SlimMD
Files
snapshot.png
Files
(731.9 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:6f366ef21a8e680cd2bee7bdadd70e50
|
235.7 MB | Download |
|
md5:70101dbda6147df5dd5f8e55bc60d6c2
|
235.7 MB | Download |
|
md5:025b2de4e08c0354032ef54da1f9b5c3
|
234.5 MB | Download |
|
md5:cbda1fec69c12b7a8f20c859544167cc
|
1.4 MB | Preview Download |
|
md5:fa71f313cecee51990f7475750615700
|
7.7 MB | Download |
|
md5:030b9e43e9693ca58fc7a4c65ff9bae1
|
17.0 MB | Download |
Additional details
Identifiers
Domain Specific Metadata
| Property | Value |
|---|---|
| Software | NAMD |
| Software Version | Git-2017-12-19 |
| Molecular Model | atomistic |
| Simulation Method | classical |
| Timestep | 2 femtosecond |
| Framestep | 0.2 nanoseconds |
| Length | 0.04 microseconds |
| Temperature | 310 K |
| Pressure | 1.01325 bar |
| Ensemble | NPT |
| Box Type | cubic |
| Trajectories | Cartesian coordinates |
| Force Fields | CHARMM36, CgenFF v1.0.0 |
| Experimental Structures | https://www.rcsb.org/structure/4MQT |
| Membrane | Yes |
| Ligands | https://pubchem.ncbi.nlm.nih.gov/compound/10104167, https://pubchem.ncbi.nlm.nih.gov/compound/Thieno_2_3-b_pyridine |
| Sequences | KTFEVVFIVLVAGSLSLVTIIGNILVMVSIKVNRHLQTVNNYFLFSLACADLIIGVFSMNLYTLYTVIGYWPLGPVVCDLWLALDYVVSNASVMNLLIISFDRYFCVTKPLTYPVKRTTKMAGMMIAAAWVLSFILWAPAILFWQFIVGVRTVEDGECYIQFFSNAAVTFGTAIAAFYLPVIIMTVLYWHISRASKSRIKPPPSREKKVTRTILAILLAFIITWAPYNVMVLINTFCAPCIPNTVWTIGYWLCYINSTINPACYALCNATFKKTFKHLLMC |
| Box Dimensions | 75.1 x 78.8 x 159.4 Angstrom, alpha: 90.0, beta: 90.0, gamma: 90.0 degrees |
| Long Range Cutoff | 12 Angstrom |
| Thermostat | langevin |
| Barostat | langevin |
| Atom Count | 97693 |