NMR paper NMR structural characterization of oligo-N-substituted glycine lead compounds from a

		BioNMR > Educational resources > Journal club
[NMR paper] NMR structural characterization of oligo-N-substituted glycine lead compounds from a

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

08-22-2010, 03:03 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 structural characterization of oligo-N-substituted glycine lead compounds from a

NMR structural characterization of oligo-N-substituted glycine lead compounds from a combinatorial library.

Related Articles NMR structural characterization of oligo-N-substituted glycine lead compounds from a combinatorial library.

Mol Divers. 1997;3(1):1-15

Authors: Bradley EK, Kerr JM, Richter LS, Figliozzi GM, Goff DA, Zuckermann RN, Spellmeyer DC, Blaney JM

Synthesis and screening of combinatorial libraries for pharmaceutical lead discovery is a rapidly expanding field. Oligo-N-substituted glycines (NSGs) were one of the earliest sources of molecular diversity in combinatorial libraries. In one of the first demonstrations of the power of combinatorial chemistry, two NSG trimers, CHIR-2279 and CHIR-4531, were identified as nM ligands for two 7-transmembrane G-protein-coupled receptors. The NMR characterization of these two lead compounds was undertaken to verify covalent connectivity and to determine solution conformations, if any. The sequential chemical shift assignments were performed using a new strategy for assigning 1H and 13C resonances of NSGs. The conformational preferences were then determined in both an aqueous co-solvent system and an organic solvent to probe the effects of hydrophobic collapse. NSGs are expected to be more flexible than peptides due to the tertiary amide, with both cis and trans amide bond conformations being accessible. Solution NMR studies indicate that although CHIR-2279 and CHIR-4531 have identical backbones and termini, and very similar side chains, they do not display the same solution conformational characteristics.

PMID: 9527473 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Solution-state NMR structure and biophysical characterization of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Solution-state NMR structure and biophysical characterization of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Solution-state NMR structure and biophysical characterization of zinc-substituted rubredoxin B (Rv3250c) from Mycobacterium tuberculosis. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2011 Sep 1;67(Pt 9):1148-53 Authors: Buchko GW, Hewitt SN, Napuli AJ, Van Voorhis WC, Myler PJ Abstract Owing to the evolution of multi-drug-resistant and extremely drug-resistant Mycobacterium tuberculosis strains,...	nmrlearner	Journal club	0	09-10-2011 06:51 PM
[KPWU blog] Ramachandran space of Glycine and Proline Ramachandran space of Glycine and Proline The following two plots are made according to the statistical values provided by the Richardson group. I download the KINEMAGE format of Glycine and Proline. Inside the two files, core and allowed regions are defined and can be extracted to make my own Ramachandran plot. The defined core and allowed regions are also shown in http://stats.wordpress.com/b.gif?host=kpwu.wordpress.com&blog=76132&post=397&subd=kpwu&ref=&feed=1 Go to KPWU blog to read complete post.	nmrlearner	News from NMR blogs	0	06-18-2011 03:04 AM
Covalent structural changes in unfolded GroES that lead to amyloid fibril formation detected by NMR: Insight into intrinsically disordered proteins. Covalent structural changes in unfolded GroES that lead to amyloid fibril formation detected by NMR: Insight into intrinsically disordered proteins. Covalent structural changes in unfolded GroES that lead to amyloid fibril formation detected by NMR: Insight into intrinsically disordered proteins. J Biol Chem. 2011 Apr 20; Authors: Iwasa H, Meshitsuka S, Hongo K, Mizobata T, Kawata Y Co-chaperonin GroES from E. coli works with chaperonin GroEL to mediate the folding reactions of various proteins. However, under specific conditions, i. e., the...	nmrlearner	Journal club	0	04-22-2011 02:00 PM
Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy. Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy. Advancing fragment binders to lead-like compounds using ligand and protein-based NMR spectroscopy. Methods Enzymol. 2011;493:469-85 Authors: Maurer T The application of NMR in fragment-based lead discovery (FBLD) has quickly developed from a sensitive method for the identification of low-affinity binders to an important tool in the hit-to-lead process. NMR can play a constructive role in the process from identifying those fragments with the best...	nmrlearner	Journal club	0	03-05-2011 01:02 PM
Characterization of caged compounds binding to proteins by NMR spectroscopy. Characterization of caged compounds binding to proteins by NMR spectroscopy. Characterization of caged compounds binding to proteins by NMR spectroscopy. Biochem Biophys Res Commun. 2010 Aug 27; Authors: Bandorowicz-Pikula J, Buchet R, Cañada FJ, Clémancey M, Groves P, Jiménez-Barbero J, Lancelin JM, Marcillat O, Pikula S, Sekrecka-Belniak A, Strzelecka-Kiliszek A Photolysable caged ligands are used to investigate protein function and activity. Here, we investigate the binding properties of caged nucleotides and their photo released...	nmrlearner	Journal club	0	09-02-2010 03:58 PM
Oligo design tools for gene synthesis Oligo design tools for gene synthesis 1 DNAWorks: http://helixweb.nih.gov/dnaworks/ 2 TmPrime: http://prime.ibn.a-star.edu.sg/	nmrlearner	Proteins	0	08-25-2010 04:37 AM
[NMR paper] NMR structural characterization of oligo-N-substituted glycine lead compounds from a NMR structural characterization of oligo-N-substituted glycine lead compounds from a combinatorial library. Related Articles NMR structural characterization of oligo-N-substituted glycine lead compounds from a combinatorial library. Mol Divers. 1997;3(1):1-15 Authors: Bradley EK, Kerr JM, Richter LS, Figliozzi GM, Goff DA, Zuckermann RN, Spellmeyer DC, Blaney JM Synthesis and screening of combinatorial libraries for pharmaceutical lead discovery is a rapidly expanding field. Oligo-N-substituted glycines (NSGs) were one of the earliest sources...	nmrlearner	Journal club	0	08-22-2010 03:31 PM
[NMR paper] NMR techniques for characterization of ligand binding: utility for lead generation an NMR techniques for characterization of ligand binding: utility for lead generation and optimization in drug discovery. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--www3.interscience.wiley.com-aboutus-images-wiley_interscience_pubmed_logo_120x27.gif Related Articles NMR techniques for characterization of ligand binding: utility for lead generation and optimization in drug discovery. Biopolymers. 1999;51(3):221-43 Authors: Moore JM Over the last ten years, nmr spectroscopy has evolved into an important discipline in drug discovery....	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