Theoretical Study on Zearalenol Compounds Binding with Wild Type Zearalenone Hydrolase and V153H Mutant

International Journal of Molecular Sciences
Ye LiuWeiwei Han

Abstract

Zearalenone hydrolase (ZHD) is the only reported α/β-hydrolase that can detoxify zearalenone (ZEN). ZHD has demonstrated its potential as a treatment for ZEN contamination that will not result in damage to cereal crops. Recent researches have shown that the V153H mutant ZHD increased the specific activity against α-ZOL, but decreased its specific activity to β-ZOL. To understand whyV153H mutation showed catalytic specificity for α-ZOL, four molecular dynamics simulations combining with protein network analysis for wild type ZHD α-ZOL, ZHD β-ZOL, V153H α-ZOL, and V153H β-ZOL complexes were performed using Gromacs software. Our theoretical results indicated that the V153H mutant could cause a conformational switch at the cap domain (residues Gly161⁻Thr190) to affect the relative position catalytic residue (H242). Protein network analysis illustrated that the V153H mutation enhanced the communication with the whole protein and residues with high betweenness in the four complexes, which were primarily assembled in the cap domain and residues Met241 to Tyr245 regions. In addition, the existence of α-ZOL binding to V153H mutation enlarged the distance from the OAE atom in α-ZOL to the NE2 atom in His242, which prompted the side chain...Continue Reading

References

Jun 25, 2002·Journal of Molecular Biology·Raphael GueroisLuis Serrano
Jul 24, 2004·Acta Crystallographica. Section D, Biological Crystallography·Alexander W Schüttelkopf, Daan M F van Aalten
Jun 28, 2005·Nucleic Acids Research·Joost SchymkowitzLuis Serrano
May 8, 2007·Journal of Molecular Biology·Nobuhiko TokurikiDan S Tawfik
Apr 9, 2009·Proceedings of the National Academy of Sciences of the United States of America·Anurag SethiZaida Luthey-Schulten
Jul 22, 2010·Journal of Biomolecular Structure & Dynamics·Yan TaoShu-Qun Liu
Feb 25, 2011·Trends in Biochemical Sciences·Nadezhda T DonchevaMario Albrecht
Apr 21, 2011·Bioinformatics·Joost Van DurmeFrederic Rousseau
Oct 30, 2012·Journal of Chemical Information and Modeling·Niels J Christensen, Kasper P Kepp
Aug 3, 2013·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·S MarinV Sanchis
Nov 23, 2013·Journal of Computer-aided Molecular Design·Jianzhong ChenGuohui Li
Feb 15, 2015·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·L EscriváL Manyes
Jun 2, 2015·Journal of the American Chemical Society·L Michel Espinoza-Fonseca, G Lizbeth Ramírez-Salinas
Jul 9, 2013·Journal of Chemical Theory and Computation·Niels J Christensen, Kasper P Kepp
Jan 1, 2008·Journal of Chemical Theory and Computation·Berk Hess
Jul 17, 2016·The Journal of Chemical Physics·Jian LiuXinzijian Liu
Oct 25, 2016·Environmental Toxicology and Pharmacology·Karolina KowalskaAgnieszka Wanda Piastowska-Ciesielska
Jul 12, 2017·Acta Crystallographica. Section F, Structural Biology Communications·Qi QiHong Lv
Sep 7, 2017·Acta Crystallographica. Section F, Structural Biology Communications·Renjie HuiChun Chi Chen
Feb 7, 2018·Journal of Chemical Theory and Computation·Xiao LiuJohn Z H Zhang

❮ Previous
Next ❯

Software Mentioned

YASARA
ZOL
RINerator
PRODRG2
FoldX
Gromacs
RINalyzer
Python
Pymol
Gromos

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.