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Active Site Cysteine Is Protonated in the PAD4 Michaelis Complex: Evidence from Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics Simulations
Protein Arginine Deiminase 4 (PAD4) catalyzes the citrullination of the peptidylarginine, and plays a critical role in rheumatoid arthritis (RA) and gene regulation. Understanding its catalytic mechanism is not only of fundamental importance, but also of significant medical interest for the rational...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2773242/ https://ncbi.nlm.nih.gov/pubmed/19507815 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp903173c |
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