2D NMR-spectroscopic screening reveals polyketides in ladybugs [Chemistry]

		BioNMR > Educational resources > Journal club
2D NMR-spectroscopic screening reveals polyketides in ladybugs [Chemistry]

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

Thread Tools

Search this Thread

Rate Thread

Display Modes

06-15-2011, 02:31 AM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,715

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

2D NMR-spectroscopic screening reveals polyketides in ladybugs [Chemistry]

2D NMR-spectroscopic screening reveals polyketides in ladybugs [Chemistry]

Deyrup, S. T., Eckman, L. E., McCarthy, P. H., Smedley, S. R., Meinwald, J., Schroeder, F. C....
Date: 2011-06-14

Small molecules of biological origin continue to yield the most promising leads for drug design, but systematic approaches for exploring nature’s cache of structural diversity are lacking. Here, we demonstrate the use of 2D NMR spectroscopy to screen a library of biorationally selected insect metabolite samples for partial structures indicating the presence of new chemical entities. This NMR-spectroscopic survey enabled detection of novel compounds in complex metabolite mixtures without prior fractionation or isolation. Our screen led to discovery and subsequent isolation of two families of tricyclic pyrones in Delphastus catalinae, a tiny ladybird beetle that is employed commercially as a biological pest control agent. The D. catalinae pyrones are based on 23-carbon polyketide chains forming 1,11-dioxo-2,6,10-trioxaanthracene and 4,8-dioxo-1,9,13-trioxaanthracene derivatives, representing ring systems not previously found in nature. This study highlights the utility of 2D NMR-spectroscopic screening for exploring nature’s structure space and suggests that insect metabolomes remain vastly underexplored. Read More

PNAS:
Number: 24
Volume: 108

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR tweet] Nuclear Magnetic Resonance Spectroscopy in Environmental Chemistry (Topics in Environmental Chemistry): http://amzn.to/hcCYg0 Nuclear Magnetic Resonance Spectroscopy in Environmental Chemistry (Topics in Environmental Chemistry): http://amzn.to/hcCYg0 Published by Desireeskh (Desiree Odonovan) on 2011-04-16T20:03:42Z Source: Twitter	nmrlearner	Twitter NMR	0	04-16-2011 08:13 PM
[Stan NMR blog] RF and EMF screening materials RF and EMF screening materials A Chinese Company produces high-tech materials for EMI screening Source: Stan blog library	nmrlearner	News from NMR blogs	0	02-13-2011 08:54 PM
[NMR paper] NMR and ICP spectroscopic analysis of the DNA-binding domain of the Drosophila GCM pr NMR and ICP spectroscopic analysis of the DNA-binding domain of the Drosophila GCM protein reveals a novel Zn2+ -binding motif. Related Articles NMR and ICP spectroscopic analysis of the DNA-binding domain of the Drosophila GCM protein reveals a novel Zn2+ -binding motif. Protein Eng. 2003 Apr;16(4):247-54 Authors: Shimizu M, Hiroaki H, Kohda D, Hosoya T, Akiyama-Oda Y, Hotta Y, Morita EH, Morikawa K Drosophila GCM (glial cell missing) is a novel DNA-binding protein that determines the fate of glial precursors from the neural default to glia....	nmrlearner	Journal club	0	11-24-2010 09:01 PM
Combined use of computational chemistry, NMR screening, and X-ray crystallography for Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments. Related Articles Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments. Proteins. 2010 Jul 30; Authors: Vulpetti A, Schiering N, Dalvit C (19)F NMR screening of fluorinated fragments with different Local Environment of Fluorine, a.k.a. LEF library, is an experimental methodology...	nmrlearner	Journal club	0	10-05-2010 12:11 PM
A quantitative NMR spectroscopic examination of the flexibility of the C-terminal ext A quantitative NMR spectroscopic examination of the flexibility of the C-terminal extensions of the molecular chaperones, alphaA- and alphaB-crystallin. Related Articles A quantitative NMR spectroscopic examination of the flexibility of the C-terminal extensions of the molecular chaperones, alphaA- and alphaB-crystallin. Exp Eye Res. 2010 Aug 20; Authors: Treweek TM, Rekas A, Walker MJ, Carver JA The principal lens proteins alphaA- and alphaB-crystallin are members of the small heat-shock protein (sHsp) family of molecular chaperone proteins. Via...	nmrlearner	Journal club	0	08-25-2010 02:04 PM
[Stan NMR blog] RF and EMF screening materials RF and EMF screening materials A Chinese Company produces high-tech materials for EMI screening. More...	nmrlearner	News from NMR blogs	0	08-21-2010 05:42 PM
[NMR paper] NMR screening in drug discovery. NMR screening in drug discovery. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles NMR screening in drug discovery. Curr Opin Biotechnol. 1999 Feb;10(1):54-8 Authors: Moore JM NMR methods in drug discovery have traditionally been used to obtain structural information for drug targets or target-ligand complexes. Recently, it has been shown that NMR may be used as an alternative approach for identification of ligands that bind to protein drug targets, shifting the emphasis...	nmrlearner	Journal club	0	08-21-2010 04:03 PM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off