Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation

2016 ◽  
Vol 138 (3) ◽  
pp. 837-845 ◽  
Author(s):  
Kshatresh Dutta Dubey ◽  
Binju Wang ◽  
Sason Shaik
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome P450 ◽  
Fatty Acid ◽  
P450 Bm3 ◽  
Fatty Acid Hydroxylation ◽  
Acid Hydroxylation ◽  
Cytochrome P450 Bm3

scholarly journals Fatty Acid-Induced Alteration of the Porphyrin Macrocycle of Cytochrome P450 BM3

1998 ◽  
Vol 74 (6) ◽  
pp. 3241-3249 ◽  
Author(s):  
Iain D.G. Macdonald ◽  
Andrew W. Munro ◽  
W. Ewen Smith
Keyword(s):  
Cytochrome P450 ◽  
Fatty Acid ◽  
P450 Bm3 ◽  
Porphyrin Macrocycle ◽  
Cytochrome P450 Bm3

scholarly journals Substrate Recognition and Molecular Mechanism of Fatty Acid Hydroxylation by Cytochrome P450 fromBacillus subtilis

2003 ◽  
Vol 278 (11) ◽  
pp. 9761-9767 ◽  
Author(s):  
Dong-Sun Lee ◽  
Akari Yamada ◽  
Hiroshi Sugimoto ◽  
Isamu Matsunaga ◽  
Hisashi Ogura ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Fatty Acid ◽  
Molecular Mechanism ◽  
Substrate Recognition ◽  
Fatty Acid Hydroxylation ◽  
Acid Hydroxylation

The Role of Protein Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants

2012 ◽  
Vol 13 (2) ◽  
pp. 155-166 ◽  
Author(s):  
Stephanie B.A. de Beer ◽  
Laura A.H. van Bergen ◽  
Karlijn Keijzer ◽  
Vanina Rea ◽  
Harini Venkataraman ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
P450 Bm3 ◽  
Cytochrome P450 Bm3 ◽  
Testosterone Hydroxylation

scholarly journals Engineering the biomimetic cofactors of NMNH for cytochrome P450 BM3 based on binding conformation refinement

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12036-12042
Author(s):  
Yao Liu ◽  
Yalong Cong ◽  
Chuanxi Zhang ◽  
Bohuan Fang ◽  
Yue Pan ◽  
...  
Keyword(s):  
Cytochrome P450 ◽  
Rational Design ◽  
Design Strategy ◽  
Efficient Utilization ◽  
P450 Bm3 ◽  
Binding Conformation ◽  
Cytochrome P450 Bm3

A rational design strategy was proposed to improve the efficient utilization of alternative biomimetic cofactor by P450 BM3 enzyme.

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