Simulation report
Technical information
General information
Name: Smoothened homolog in complex with zdezqxnvpsujhk-uhfffaoysa-n
PDB id: 5V56
Activation state: Inactive
Description: Classical unbiased (NVT ensemble) complex flexibility assay.
Submitted by: GPCRmd community
System setup
Solvent type: TIP3P
Membrane type: Homogeneous
Membrane composition: POPC
Ionic composition: Sodium ion (156 mM), Chloride (159 mM)
Number of molecules:
Water: 37279
POPC: 275
Chloride: 107
Sodium ion: 105
N-methyl-n-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide: 1
Smoothened homolog: 1
Total number of atoms: 156773
Simulation details
Software and version: ACEMD3, GPUGRID
Forcefield and version: CHARMM, c36 Jul 2020
Time step : 4.0 fs
Delta : 0.2 ns
Replicates: 3
Accumulated simulation time: 1.5 µs
Additonal parameters: Available at "Simulation protocol & starting files"
Simulation components
Ligands
(1 molecule)
Receptor
Mutations
No mutations found
Other molecules
N-methyl-n-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-4-nitro-2-(trifluoromethyl)benzamide (orthosteric lig.)
Specific State ID: 5207(1 molecule)
