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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



Other molecules



POPC

Specific State ID: 5152

(154 molecules)


Sodium ion

Specific State ID: 5153

(35 molecules)

Na+


Chloride

Specific State ID: 5154

(46 molecules)

Cl-


[(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)


Water

Specific State ID: 5151

(11999 molecules)

H2O


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