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. Author manuscript; available in PMC: 2013 Oct 1.
Published in final edited form as: Biochim Biophys Acta. 2012 Jun 4;1820(10):1605–1617. doi: 10.1016/j.bbagen.2012.05.011

Figure 6.

Figure 6

Ratio of Autodock3 binding modes supportive of observed metabolism of 4-hydroxy-tamoxifen reaction mechanisms alpha-hydroxylation (α-OH) dehydrogenation modes 1 and 2 (dH1 & dH2), N-demethylation (NdM) and nonproductive and/or ambiguous modes (Non) with CYP3A4 experimentally derived x-ray (A) PDB ID: 1W0E, (B) PDB ID: 1TQN and (C) molecular dynamics refined m2 refined with quantum mechanics based heme parameters for resting high-spin (ic6) and Compound-I (cpdi) with (wq) and without (00) RESP charges assigned to the heme. Statistically significant differences are indicated with symbols: †, ‡ and *.