Simulation report
Technical information
General information
Name: C-c chemokine receptor type 2 in complex with mtmdxaiuendndl-rjsmdtjlsa-o
PDB id: 6GPX
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 (162 mM), Chloride (213 mM)
Number of molecules:
Water: 11999
POPC: 154
Chloride: 46
Sodium ion: 35
[(3~{s},4~{s})-3-methoxyoxan-4-yl]-[(1~{r},3~{s})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{h}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium: 1
C-C chemokine receptor type 2: 1
Total number of atoms: 61575
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
Receptor
Mutations
No mutations found
Other molecules
[(3~{s},4~{s})-3-methoxyoxan-4-yl]-[(1~{r},3~{s})-3-propan-2-yl-3-[[3-(trifluoromethyl)-7,8-dihydro-5~{h}-1,6-naphthyridin-6-yl]carbonyl]cyclopentyl]azanium (orthosteric lig.)
Specific State ID: 5223(1 molecule)
