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Simulation report

Technical information

General information

Name: Substance-p receptor in complex with atalofndeocmkk-oitmnorjsa-n

PDB id: 6HLO

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 (159 mM), Chloride (191 mM)

Number of molecules:

Water: 15394

POPC: 185

Chloride: 53

Sodium ion: 44

CID 6918365: 1

Substance-P receptor: 1

Total number of atoms: 76114

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


Orthosteric ligand(s)

Cid 6918365

(1 molecule)


PDB id: 6HLO
Substance-P receptor

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Open with GPCRmd Workbench


No mutations found

Other molecules


Specific State ID: 5152

(185 molecules)

Sodium ion

Specific State ID: 5153

(44 molecules)



Specific State ID: 5154

(53 molecules)


CID 6918365 (orthosteric lig.)

Specific State ID: 5205

(1 molecule)


Specific State ID: 5151

(15394 molecules)