The Binding Mode Prediction and Similar Ligand Potency in the Active Site of Vitamin D Receptor with QM/MM Interaction, MESP, and MD Simulation

2016 ◽  
Vol 88 (2) ◽  
pp. 272-280 ◽  
Author(s):  
Nagamani Selvaraman ◽  
Saravana Kumar Selvam ◽  
Karthikeyan Muthusamy
Keyword(s):  
Vitamin D ◽  
Vitamin D Receptor ◽  
Active Site ◽  
Md Simulation ◽  
Binding Mode ◽  
Binding Mode Prediction

scholarly journals CYP154C5 Regioselectivity in Steroid Hydroxylation Explored by Substrate and Protein Engineering

2020 ◽  
Author(s):  
Paula Bracco ◽  
Hein J. Wijma ◽  
Bastian Nicolai ◽  
Jhon Alexander Rodriguez Buitrago ◽  
Thomas Klünemann ◽  
...  
Keyword(s):  
Active Site ◽  
Md Simulation ◽  
Binding Mode ◽  
Valuable Insight ◽  
P450 Monooxygenase ◽  
Steroid Hydroxylation ◽  
Substrate Engineering ◽  
Function Relationship ◽  
Relationship Of ◽  
Insight Into

AbstractCYP154C5 from Nocardia farcinica is a P450 monooxygenase able to hydroxylate a range of steroids with high regio- and stereoselectivity at the 16α-position. Using protein and substrate engineering based on the crystal structure of CYP154C5, an altered regioselectivity of the enzyme in steroid hydroxylation could be achieved. Thus, conversion of progesterone by mutant CYP154C5 F92A resulted in formation of the corresponding 21-hydroxylated product 11-deoxycorticosterone in addition to 16α-hydroxylation. Using MD simulation, this altered regioselectivity appeared to result from an alternate binding mode of the steroid in the active site of mutant F92A. MD simulation further suggested that water entrance to the active site caused higher uncoupling in this mutant. Moreover, exclusive 15α-hydroxylation was observed for wild-type CYP154C5 in the conversion of 5α-androstan-3-one, lacking an oxy-functional group at C17. Overall, our data give valuable insight into the structure-function relationship of this cytochrome P450 monooxygenase for steroid hydroxylation.

Association of vitamin D receptor genotypes with early onset rheumatoid arthritis

2001 ◽  
Vol 28 (1) ◽  
pp. 89-93 ◽  
Author(s):  
J. R. Garcia-Lozano ◽  
M. F. Gonzalez-Escribano ◽  
A. Valenzuela ◽  
A. Garcia ◽  
A. Nunez-Roldan
Keyword(s):  
Rheumatoid Arthritis ◽  
Vitamin D ◽  
Vitamin D Receptor ◽  
Early Onset

803: Interactions Between Ultraviolet Radiation and Polymorphisms in the Vitamin D Receptor Gene Mediate Prostate Cancer Susceptibility

2006 ◽  
Vol 175 (4S) ◽  
pp. 260-260
Author(s):  
Nicholas J. Rukin ◽  
Samuel J. Moon ◽  
Dhaval Bodiwala ◽  
Christopher J. Luscombe ◽  
Mark F. Saxby ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Vitamin D ◽  
Ultraviolet Radiation ◽  
Vitamin D Receptor ◽  
Cancer Susceptibility ◽  
Receptor Gene ◽  
Vitamin D Receptor Gene ◽  
Prostate Cancer Susceptibility

Deprivation of the vitamin D receptor (VDR) fuels breast cancer metastases to bone

2019 ◽  
Author(s):  
K Horas ◽  
M Abraham ◽  
F Jakob ◽  
R Ebert ◽  
G Maier ◽  
...  
Keyword(s):  
Breast Cancer ◽  
Vitamin D ◽  
Vitamin D Receptor ◽  
Breast Cancer Metastases ◽  
Cancer Metastases
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