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Percentages of substrate binding orientations during three independent MD simulations of testosterone bound to BM3 M11 (A, B and C) that are suitable for transition state formation for hydroxylation of testosterone at its 15β or 16β position.
|
|
15β |
16β |
|---|---|---|
|
A |
49.7 |
4.5 |
|
B |
49.7 |
16.2 |
|
C |
40.3 |
53.1 |
