About: "RMSD of the CYP2A13-ligands systems. The RMSD of the protein backbone is represented in black color while the RMSD of the binder is represented in various other colors. "

4I3Q

Molecular Insights on the Interactions of Nitrosamines from Cigarette Smoking with CYP2A13 using Molecular Docking and Molecular Dynamics Simulatio

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Scientist
Jorddy Neves
Protein
CYP2A13
Ligand
Nitrosamines
Simulation Duration
100ns
InChIKey
XKLJHFLUAHKGGU-UHFFFAOYSA-N
SMILES
NN=O
Molecular Formula
H2N2O  
Protein Details
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Ligand Details
Exhibits a coumarin 7-hydroxylase activity. Active in the metabolic activation of hexamethylphosphoramide, N,N-dimethylaniline, 2'-methoxyacetophenone, N-nitrosomethylphenylamine, and the tobacco-specific carcinogen, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone. Possesses phenacetin O-deethylation activity.
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