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. Author manuscript; available in PMC: 2016 Nov 1.
Published in final edited form as: Biochim Biophys Acta. 2015 Jul 29;1850(11):2340–2352. doi: 10.1016/j.bbagen.2015.07.010

Table 5.

Calculated affinities and relative KD values from docking studies.

BaP
Testosterone
Best affinity (kcal/mol) Mean affinitya Relative KD Best affinity (kcal/mol) Mean affinity Relative KD
CYP1A −14.5 −14.3 0.026 −11.6 −9.5 0.127
CYP1B1 −14.4 −14.2 0.035 −10.5 −8.3 1.000
CYP1C1 −14.1 −13.7 0.072 −11.0 −8.9 0.363
CYP1C2 −15.1 −14.9 0.011 −11.6 −8.5 0.713
CYP1D1 −12.5 −12.2 1.000 −10.7 −9.9 0.065
a

Mean of top 5 poses.