Simulation report
Technical information
General information
Name: Muscarinic acetylcholine receptor 1 in complex with g11 protein
PDB id: 6OIJ
Activation state: Active
Submitted by: Nagarajan Vaidehi, Beckman Research Institute of the City of Hop
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Potassium-39 (153 mM), Chloride (151 mM)
Number of molecules:
Water: 40572
POPC: 313
Potassium-39: 112
Chloride: 110
CHEMBL3121473: 1
Guanine nucleotide-binding protein subunit alpha-11: 1
Total number of atoms: 178513
Simulation details
Software and version: GROMACS, 2019.3
Forcefield and version: CHARMM, CHARMM36
Time step : 2.0 fs
Delta : 0.2 ns
Replicates: 1
Accumulated simulation time: 1.0002 µs
Additonal parameters: Available at "Simulation protocol & starting files"
References
Manbir Sandhu, Aaron Cho, Ning Ma, Elizaveta Mukhaleva, Yoon Namkung, Sangbae Lee, Soumadwip Ghosh, John H. Lee, David E. Gloriam, Stéphane A. Laporte, M. Madan Babu, Nagarajan Vaidehi. 2022. Dynamic spatiotemporal determinants modulate GPCR:G protein coupling selectivity and promiscuity. Nature Communications. doi: 10.1038/s41467-022-34055-5. (https://www.nature.com/articles/s41467-022-34055-5)
GPCRmd publication page: 1494
Simulation components
Ligands
Receptor
Mutations
Table of simulated mutations
Residue ID | Residue seq. position | Generic num. | From | To |
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