About: RMSD of systems for 100 ns of MD simulations. The black colour was used to colour the backbone of all proteins, whereas various colours were used for the ligand RMSD. (a) RMSD plot of the atractylon/N-myristoyltransferase system (C. albicans), (b) RMSD plot of the atractylon/Enoyl reductase system (E. coli), (c) RMSD plot of the atractylon/Carbamate kinase system (E. faecalis), and (d) RMSD plot of the atractylon/Sortase A system (S. mutans).

PDB ID – not available

Chemical Composition, Antimicrobial Properties of Siparuna guianensis Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent

Download

Information

Details.

Scientist
Jorddy Neves
Protein
atractylon
Ligand
rotein N-myristoyltrans,Enoyl reductase,Carbamate kinase,Sortase A system
Simulation Duration
100ns
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
Adds a myristoyl group to the N-terminal glycine residue of certain cellular and viral proteins.
Ligand Details
perform antivral activities
Attachments