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The distance between the N‐azole ring and the haem iron in the wild type/mutant CaCYP51 active site pre and post MD.
|
Compd |
Wild type CaCYP51 [Å] |
(Y132H+K143R) CaCYP51 [Å] |
||
|---|---|---|---|---|
|
Pre‐MD |
Post‐MD |
Pre‐MD |
Post‐MD |
|
|
5 f |
2.20 |
2.50 |
2.39 |
3.08 |
|
12 c |
2.67 |
3.38 |
2.33 |
3.11 |
|
Fluc |
2.74 |
2.28 |
2.37 |
4.10 |
