About: Figure 2. The RMSD plots of wild-type cytochrome CYP21A2 and their mutants complexed with progesterone. The mutant structures V281L (yellow), I172N (blue), and specially Q318X (red), when compared with the wild-type (green), exhibited unstable structures over 100 ns of MD simulation.

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Measuring the structural impact of mutations on cytochrome P450 21A2, the major steroid 21-hydroxylase related to congenital adrenal hyperplasia

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Details.

Scientist
Jorddy Neves
Protein
cytochrome P450
Ligand
progesterone
Simulation Duration
100ns
InChIKey
RJKFOVLPORLFTN-LEKSSAKUSA-N
SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Molecular Formula
C21H30O2 
Protein Details
A cytochrome P450 monooxygenase that plays a major role in adrenal steroidogenesis. Catalyzes the hydroxylation at C-21 of progesterone and 17alpha-hydroxyprogesterone to respectively form 11-deoxycorticosterone and 11-deoxycortisol, intermediate metabolites in the biosynthetic pathway of mineralocorticoids and glucocorticoids
Ligand Details
Required for the maintenance of uterine histoarchitecture and normal female reproductive lifespan
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