Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Scr

		BioNMR > Educational resources > Journal club
Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Scr

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

11-16-2010, 04:13 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,732

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

Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Scr

Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Screening of Antigen 85C.

Related Articles Novel Small Molecule Inhibitors of MDR Mycobacterium tuberculosis by NMR Fragment Screening of Antigen 85C.

J Med Chem. 2010 Nov 12;

Authors: Scheich C, Puetter V, Schade M

Protein target-based discovery of novel antibiotics has been largely unsuccessful despite rich genome information. Particularly in need are new antibiotics for tuberculosis, which kills 1.6 million people annually and shows a rapid increase in multiple-drug-resistant cases. By combining fragment-based drug discovery with early whole cell antibacterial screening, we discovered novel ligand-efficient inhibitors of multiple-drug resistant Mycobacterium tuberculosis (Mtb), which bind to the substrate site of the Mtb protein antigen 85C, hitherto unused in Mtb chemotherapy.

PMID: 21073150 [PubMed - as supplied by publisher]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Structure and Dynamicsof Mycobacterium tuberculosis Truncated HemoglobinN: Insights from NMR Spectroscopy and MolecularDynamics Simulations Structure and Dynamicsof Mycobacterium tuberculosis Truncated HemoglobinN: Insights from NMR Spectroscopy and MolecularDynamics Simulations http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/bi201059a/aop/images/medium/bi-2011-01059a_0006.gif Biochemistry DOI: 10.1021/bi201059a http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/bichaw/~4/sSrnnNxPk8g More...	nmrlearner	Journal club	0	12-02-2011 02:31 PM
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
[CNS Yahoo group] How to add bond between protein residue and a small molecule in CNS How to add bond between protein residue and a small molecule in CNS Dear All, I'm stuck in a step where in i need to connect a bond an amino acid residue and a small molecule in CNS Thank you. Joseph More...	nmrlearner	News from other NMR forums	0	08-07-2011 01:35 AM
Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy. Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy. Understanding small-molecule binding to MDM2: insights into structural effects of isoindolinone inhibitors from NMR spectroscopy. Chem Biol Drug Des. 2011 May;77(5):301-8 Authors: Riedinger C, Noble ME, Wright DJ, Mulks F, Hardcastle IR, Endicott JA, McDonnell JM The interaction between murine double minute (MDM2) and p53 is a major target in anticancer drug design. Several potent compound series, including the nutlins...	nmrlearner	Journal club	0	08-05-2011 11:48 AM
[Question from NMRWiki Q&A forum] About paragnetic impurities, inorganic salts, bad workups, etc. and their impact on small-molecule NMR spectra About paragnetic impurities, inorganic salts, bad workups, etc. and their impact on small-molecule NMR spectra I sometimes face the challenge of explaining to my organic chemists that, even if no impurity signals are visible in their 1H spectrum, other signs (like FID shape, very poor s/n compared to what could be expected with the sample qty, broad peaks, bad resolution...) indicate that clearly, something is wrong with their sample. Everybody would agree that it's way much easier to convince an invidual based on concrete facts ("look, here we can see solvent/starting material/side...	nmrlearner	News from other NMR forums	0	03-31-2011 09:21 PM
[NMR paper] NMR assignment of protein Rv1980c from Mycobacterium tuberculosis. NMR assignment of protein Rv1980c from Mycobacterium tuberculosis. Related Articles NMR assignment of protein Rv1980c from Mycobacterium tuberculosis. J Biomol NMR. 2005 Sep;33(1):73 Authors: Danahy JM, Potter BM, Geisbrecht BV, Laity JH	nmrlearner	Journal club	0	12-01-2010 06:56 PM
[NMR paper] NMR structure of a complex between MDM2 and a small molecule inhibitor. NMR structure of a complex between MDM2 and a small molecule inhibitor. Related Articles NMR structure of a complex between MDM2 and a small molecule inhibitor. J Biomol NMR. 2004 Oct;30(2):163-73 Authors: Fry DC, Emerson SD, Palme S, Vu BT, Liu CM, Podlaski F MDM2 is a regulator of cell growth processes that acts by binding to the tumor suppressor protein p53 and ultimately restraining its activity. While inactivation of p53 by mutation is commonly observed in human cancers, a substantial percentage of tumors express wild type p53. In many of...	nmrlearner	Journal club	0	11-24-2010 10:01 PM
Small Molecule NMR Scientist (B.S./ M.S.) at Novartis Ag (Cambridge, MA) Small Molecule NMR Scientist (B.S./ M.S.) at Novartis Ag (Cambridge, MA) using the state-of-the-art NMR methodologies. As an NMR scientist within the team, you will be responsible for ... in small molecular NMR with demonstrated success in modern NMR methodologies. Demonstrated skills in data collection... More...	nmrlearner	Job marketplace	0	08-19-2010 02:32 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