About: RMSD graphs for the backbone atoms of the protein after 100 ns MD simulations for the OmpATb protein (black) and the OmpATb protein complexed with ZINC000003958185 (blue), ZINC000000157405 (green), ZINC000000001392 (red) and ZINC000034268676 (yellow).

2KGS

Molecular docking and dynamics simulations studies of OmpATb identifies four potential novel natural product-derived anti-Mycobacterium tuberculosis compounds 1

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Details.

Scientist
Samuel K.Kwofie, Courage Adobor, Erasmus Quansah, Joana Bentil, Michael Ampadu, Whelton A.Miller, Michael D.Wilson
Protein
N-terminal domain of OmpATb
Ligand
ZINC000003958185, ZINC000000157405, ZINC000000001392 and ZINC000034268676
Simulation Duration
InChIKey
N/A
SMILES
N/A
Molecular Formula
N/A
Protein Details
The N-Terminal Domain of OmpATb Is Required for Membrane Translocation and Pore-Forming Activity in Mycobacteria
Ligand Details
8-Hydroxy-3,4-dihydro-2-quinolinone, 4′-Methoxyacetophenone , Ethyl 4-hydroxybenzoate , (3E)-4,8-dimethylnona-3,7-dien-1-ol
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