Molecular Modeling of Chemosensory Protein 3 from Spodoptera litura and Its Binding Property with Plant Defensive Metabolites.

International Journal of Molecular Sciences
Sujata SinghIndrakant Kumar Singh

Abstract

Chemosensory perception in insects involves a broad set of chemosensory proteins (CSPs) that identify the bouquet of chemical compounds present in the external environment and regulate specific behaviors. The current study is focused on the Spodoptera litura (Fabricius) chemosensory-related protein, SlitCSP3, a midgut-expressed CSP, which demonstrates differential gene expression upon different diet intake. There is an intriguing possibility that SlitCSP3 can perceive food-derived chemical signals and modulate insect feeding behavior. We predicted the three-dimensional structure of SlitCSP3 and subsequently performed an accelerated molecular dynamics (aMD) simulation of the best-modeled structure. SlitCSP3 structure has six α-helices arranged as a prism and a hydrophobic binding pocket predominated by leucine and isoleucine. We analyzed the interaction of selected host plant metabolites with the modeled structure of SlitCSP3. Out of two predicted binding pockets in SlitCSP3, the plant-derived defensive metabolites 2-b-D-glucopyranosyloxy-4-hydroxy-7-methoxy-1, 4-benzoxazin-3-one (DIMBOA), 6-Methoxy-2-benzoxazolinone (MBOA), and nicotine were found to interact preferably to the hydrophobic site 1, compared to site 2. The current...Continue Reading

References

Oct 5, 2001·Insect Biochemistry and Molecular Biology·J F PicimbonH Breer
Jun 18, 2002·The Journal of Biological Chemistry·Audrey LartigueChristian Cambillau
Sep 17, 2002·European Journal of Biochemistry·Loïc BriandJean-Claude Penollet
Apr 17, 2003·Proceedings of the National Academy of Sciences of the United States of America·Valerie CampanacciChristian Cambillau
Jun 26, 2003·Nucleic Acids Research·Narayanan EswarAndrej Sali
Mar 19, 2004·Journal of Medicinal Chemistry·Richard A FriesnerPeter S Shenkin
Jul 23, 2004·The Journal of Chemical Physics·Donald HamelbergJ Andrew McCammon
Jul 22, 2005·Insect Molecular Biology·S P JacobsL M Field
Jun 21, 2006·Cellular and Molecular Life Sciences : CMLS·P PelosiM Calvello
Oct 24, 2007·The Journal of Chemical Physics·Donald HamelbergJ Andrew McCammon
Oct 30, 2007·Archives of Insect Biochemistry and Physiology·Séverine JansenVladimír Sklenár
Apr 29, 2008·Nucleic Acids Research·Mark JohnsonThomas L Madden
Sep 18, 2012·Journal of Chemical Theory and Computation·Levi C T PierceRoss C Walker
Oct 26, 2013·Journal of Computational Chemistry·Panagiotis I Koukos, Nicholas M Glykos
Jul 26, 2014·Journal of Chemical Theory and Computation·Yinglong MiaoJ Andrew McCammon
Apr 4, 2015·Expert Opinion on Drug Discovery·Samuel Genheden, Ulf Ryde
Nov 18, 2015·Journal of Chemical Theory and Computation·Zhifeng Jing, Huai Sun
Sep 11, 2012·Journal of Chemical Theory and Computation·Bill R MillerAdrian E Roitberg
Jun 25, 2016·Scientific Reports·Christos D GerofotisNikos T Papadopoulos
May 10, 2017·Biological Reviews of the Cambridge Philosophical Society·Paolo PelosiFrancesca R Dani
Aug 5, 2017·Sensors·Guoxia LiuJean-François Picimbon
Jan 26, 2018·Frontiers in Molecular Biosciences·Changhao WangRay Luo
Jun 4, 2018·Nucleic Acids Research·Wei TianJie Liang
Sep 11, 2018·Frontiers in Physiology·Herbert Venthur, Jing-Jiang Zhou
Jan 24, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Chetna TyagiFerenc Ötvös
Feb 20, 2019·Nature Biotechnology·José Juan Almagro ArmenterosHenrik Nielsen

❮ Previous
Next ❯

Datasets Mentioned

BETA
ALJ30214.1

Methods Mentioned

BETA
PCA
biosensor
chip

Software Mentioned

Receptor Grid Generation
antechamber
PSI
cuda
grcarma
pmemd
CASTp
Schrödinger
PBSA
Modeller

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.