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Simulation report and files

General information

Name: Main Protease (Mpro) in Complex with ML188 (A191V mutation)

Included proteins: NSP5

Uniprot ID: P0DTD1

Species: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2)

PDB ID: 7L0D

Submitted by: Institut Hospital del Mar d'Investigacions Mèdiques

Submission date: March 04, 2021

System setup

Ligands:

ML188 (Orthosteric)

Membrane composition: None

Solvent type: TIP3P

Total number of atoms: 83402

Simulation details

Software and version: AceMD 3.2.3

Forcefield and version: CHARMM36 2019

Time step : 4.0 fs

Delta : 0.1 ns

Replicates: 3

Accumulated simulation time: 3.0000 µs

Visualization and trajectory sharing powered by NGL Viewer and MDsrv.

The interaction network has been generated using Flare Plots, powered by R. Fonseca and A. J. Venkatakrishnan.

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Main Protease (Mpro) in Complex with ML188 (A191V mutation) ( 7L0D)

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RMSD
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Non-hydrogen protein atoms
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Variant impact

Select a variant from the sequence to obtain its impact score as well as mutation effect and time-dependent descriptors:

Display isolate: All isolates
NSP5
AA
Seq. pos.
PDB resID
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N
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D
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L
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A(V)
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