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Fig. 8.

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Fig. 8. Correlations of ligand-interaction energies (U values) of interaction of 24 chemicals (and also NNK, indole, pilocarpine, nicotine, and coumarin) with crystal structures of CYP2A13 4EJG (nicotine-type) and 4EJH (NNK-type) (A) and of CYP2A6 4EJJ (nicotine-type) and 3T3R (pilocarpine-type) (B). Points obtained with naphthalene, phenanthrene, and biphenyl are shown in red, other 21 chemicals in open square, and coumarin, indole, NNK, nicotine, and pilocarpine in blue. Abbreviations used in this figure: 4-biphenyl propargyl ether (4BPE) 9-(1-propynyl)phenanthrene (9PPh) 4-butynylbiphenyl (4BuB), 2,2-biphenyl dipropargyl ether (22BDPE) and 4,4-biphenyl dipropargyl ether (44BDPE). Data are taken from Shimada et al. () with modification.
Toxicological Research 2017;33:79~96
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