About: Time series of RMSD values for 100 ns of MD simulations for complex CYP–NNK.

4EJH

Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

Download

Information

Details.

Scientist
Jorddy Neves
Protein
Cytochrome P450 2A13
Ligand
nitrosamine
Simulation Duration
100ns
InChIKey
SMILES
Molecular Formula
Protein Details
"The cytochrome 34 2A13 is involved in nicotine metabolism and in the activation of the pro-carcinogenic agents NNK and 35 NNN, by means of α-hydroxylation reactions."
Ligand Details
Nitrosamines are produced by the reaction of nitrites and secondary amines. Nitrites are used as food preservatives, e.g. cured meats. Secondary amines arise by the degradation of proteins (food). Nitrite and nitrosamine intake are associated with risk of gastric cancer and oesophageal cancer.
Attachments