NMR paper NMR spectroscopy in structure-based drug design.

		BioNMR > Educational resources > Journal club
[NMR paper] NMR spectroscopy in structure-based drug design.

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

08-21-2010, 04:03 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,777

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

NMR spectroscopy in structure-based drug design.

NMR spectroscopy in structure-based drug design.

Related Articles NMR spectroscopy in structure-based drug design.

Curr Opin Biotechnol. 1999 Feb;10(1):42-7

Authors: Roberts GC

NMR methods for the study of motion in proteins continue to improve, and a number of studies of protein-ligand complexes relevant to drug design have been reported over the past year, for example, studies of fatty-acid-binding protein and SH2 and SH3 domains. These studies have begun to give a picture of the structural dynamics of protein-ligand complexes and to relate the changes in dynamics on ligand binding to the origins of specificity. NMR is also valuable in locating binding sites, both qualitatively from changes in chemical shift and more precisely from distances measured from relaxation effects. The conformation of the bound ligand can provide useful information for drug design, and over the past year improvements in methods have made it easier to obtain quantitative information from transferred nuclear Overhauser effect experiments.

PMID: 10047507 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Postdoctoral Fellow in structure-based drug design by NMR ... Postdoctoral Fellow in structure-based drug design by NMR ... Postdoctoral Fellow in structure-based drug design by NMR, Heidelberg, Germany. View all science jobs and scientific careers from Nature Jobs, the premier ... www.nature.com/.../241001-Postdoctoral-Fellow-in-structure-... More...	nmrlearner	Job marketplace	0	01-15-2012 04:04 AM
Application of NMR and Molecular Docking in Structure-Based Drug Discovery. Application of NMR and Molecular Docking in Structure-Based Drug Discovery. Application of NMR and Molecular Docking in Structure-Based Drug Discovery. Top Curr Chem. 2011 Sep 14; Authors: Stark JL, Powers R Abstract Drug discovery is a complex and costly endeavor, where few drugs that reach the clinical testing phase make it to market. High-throughput screening (HTS) is the primary method used by the pharmaceutical industry to identify initial lead compounds. Unfortunately, HTS has a high failure rate and is not particularly efficient at...	nmrlearner	Journal club	0	09-15-2011 08:31 PM
NMR and protein structure in drug design: application to cyclotides and conotoxins. NMR and protein structure in drug design: application to cyclotides and conotoxins. NMR and protein structure in drug design: application to cyclotides and conotoxins. Eur Biophys J. 2011 Feb 3; Authors: Daly NL, Rosengren KJ, Troeira Henriques S, Craik DJ Nuclear magnetic resonance spectroscopy (NMR) is a powerful technique for determining the structures, dynamics and interactions of molecules, and the derived information can be useful in drug design applications. This article gives a brief overview of the role of NMR in drug design and...	nmrlearner	Journal club	0	02-04-2011 11:34 AM
[NMR paper] NMR spectroscopy tools for structure-aided drug design. NMR spectroscopy tools for structure-aided drug design. Related Articles NMR spectroscopy tools for structure-aided drug design. Angew Chem Int Ed Engl. 2004 Jan 3;43(3):290-300 Authors: Homans SW Biomolecular NMR spectroscopy has expanded dramatically in recent years and is now a powerful tool for the study of structure, dynamics, and interactions of biomolecules. Previous limitations with respect to molecular size are no longer a primary barrier, and systems as large as 900 kDa were recently studied. NMR spectroscopy is already...	nmrlearner	Journal club	0	11-24-2010 09:25 PM
[NMR paper] MS/NMR: a structure-based approach for discovering protein ligands and for drug desig MS/NMR: a structure-based approach for discovering protein ligands and for drug design by coupling size exclusion chromatography, mass spectrometry, and nuclear magnetic resonance spectroscopy. Related Articles MS/NMR: a structure-based approach for discovering protein ligands and for drug design by coupling size exclusion chromatography, mass spectrometry, and nuclear magnetic resonance spectroscopy. Anal Chem. 2001 Feb 1;73(3):571-81 Authors: Moy FJ, Haraki K, Mobilio D, Walker G, Powers R, Tabei K, Tong H, Siegel MM A protocol is described...	nmrlearner	Journal club	0	11-19-2010 08:32 PM
[BMNRC community] NMR-based screening: a powerful tool in fragment-based drug discovery NMR-based screening: a powerful tool in fragment-based drug discovery http://www.rsc.org/delivery/_ArticleLinking/DisplayHTMLArticleforfree.cfm?JournalCode=AN&Year=2007&ManuscriptID=b709658p&Iss=7 Go to BMNRC community to find more info about this topic.	nmrlearner	News from other NMR forums	0	09-02-2010 04:59 AM

« 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