Synthesis and Characterization of [S2MoS2Cu(n-SPhF)]2- (n=o, m, p) Clusters: Potential 19F-NMR Structural Probes for Orange Protein

		BioNMR > Educational resources > Journal club
Synthesis and Characterization of [S2MoS2Cu(n-SPhF)]2- (n=o, m, p) Clusters: Potential 19F-NMR Structural Probes for Orange Protein

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

04-18-2014, 01:35 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,780

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

Synthesis and Characterization of [S2MoS2Cu(n-SPhF)]2- (n=o, m, p) Clusters: Potential 19F-NMR Structural Probes for Orange Protein

Synthesis and Characterization of [S2MoS2Cu(n-SPhF)]2- (n=o, m, p) Clusters: Potential 19F-NMR Structural Probes for Orange Protein

Publication date: Available online 18 April 2014
Source:Inorganic Chemistry Communications

Author(s): Biplab K. Maiti , Teresa Avilés , Isabel Moura , Sofia R. Pauleta , José J.G. Moura

Three fluorinated Mo-Cu-thiolate isomers, [Ph4P]2[S2MoS2Cu(n-SPhF)], [n-SPhF =2-fluorothiophenol (1a)], 3-fluorothiophenol (1b), and 4-fluorothiophenol (1c)] were synthesized and spectroscopically characterized. The 19 F-NMR signal of the fluorine atom in the benzene has different chemical shift for each isomer, which is highly influenced by the local environment that can be manipulated by different solvents and solutes. The fluorine-19 chemical shift is an advantageous NMR structural probe in alternative to 1H-NMR [B.K. Maiti, T. Avilés, M. Matzapetakis, I. Moura, S.R. Pauleta, J.J.G. Moura, Eur. J. Inorg. Chem. (2012) 4159.], that can be used to provide local information on the pocket of the metal cluster in the Orange Protein (ORP).
Graphical abstract

More...

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] NMR Characterization of the Near Native and Unfolded States of the PTB Domain of Dok1: Alternate Conformations and Residual Clusters. NMR Characterization of the Near Native and Unfolded States of the PTB Domain of Dok1: Alternate Conformations and Residual Clusters. Related Articles NMR Characterization of the Near Native and Unfolded States of the PTB Domain of Dok1: Alternate Conformations and Residual Clusters. PLoS One. 2014;9(2):e90557 Authors: Gupta S, Bhattacharjya S Abstract BACKGROUND: Phosphotyrosine binding (PTB) domains are critically involved in cellular signaling and diseases. PTB domains are categorized into three distinct structural classes namely...	nmrlearner	Journal club	0	03-04-2014 06:37 PM
[NMR paper] Design, synthesis, structural characterization by IR, (1) H, (13) C, (15) N, 2D-NMR, X-ray diffraction and evaluation of a new class of phenylaminoacetic acid benzylidene hydrazines as pfENR inhibitors. Design, synthesis, structural characterization by IR, (1) H, (13) C, (15) N, 2D-NMR, X-ray diffraction and evaluation of a new class of phenylaminoacetic acid benzylidene hydrazines as pfENR inhibitors. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--media.wiley.com-assets-2250-98-WileyOnlineLibrary-Button_120x27px_FullText.gif Related Articles Design, synthesis, structural characterization by IR, (1) H, (13) C, (15) N, 2D-NMR, X-ray diffraction and evaluation of a new class of phenylaminoacetic acid benzylidene hydrazines as pfENR inhibitors. ...	nmrlearner	Journal club	0	01-04-2014 01:39 AM
[NMR paper] Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors. Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors. http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--informahealthcare.com-userimages-ContentEditor-1258375244362-ihc-linkout.gif Related Articles Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors. J Enzyme Inhib Med Chem. 2013 Feb;28(1):78-88 Authors: Makatini MM, Petzold K, Alves...	nmrlearner	Journal club	0	09-21-2013 06:50 PM
[NMR paper] The synthesis, characterization, and application of (13)c-methyl isocyanide as an NMR probe of heme protein active sites. The synthesis, characterization, and application of (13)c-methyl isocyanide as an NMR probe of heme protein active sites. Related Articles The synthesis, characterization, and application of (13)c-methyl isocyanide as an NMR probe of heme protein active sites. Methods Mol Biol. 2013;987:51-9 Authors: McCullough C, Pullela PK, Im SC, Waskell L, Sem D Abstract The cytochromes P450 (CYPs) play a central role in a variety of important biological oxidations, such as steroid synthesis and the metabolism of xenobiotic compounds, including most...	nmrlearner	Journal club	0	03-12-2013 07:09 PM
Synthesis and NMR Characterization of (Z,Z,Z,Z,E,E,?)-Heptaprenol Synthesis and NMR Characterization of (Z,Z,Z,Z,E,E,?)-Heptaprenol Dusan Hesek, Mijoon Lee, Jaroslav Zaji?c?ek, Jed F. Fisher and Shahriar Mobashery http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja306184m/aop/images/medium/ja-2012-06184m_0011.gif Journal of the American Chemical Society DOI: 10.1021/ja306184m http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/yyAKwDdJjSg	nmrlearner	Journal club	0	08-11-2012 11:00 AM
?,?-CHF- and?,?-CHCl-dGTPDiastereomers: Synthesis, Discrete 31PNMR Signatures,and Absolute Configurations of New Stereochemical Probes for DNA Polymerases ?,?-CHF- and?,?-CHCl-dGTPDiastereomers: Synthesis, Discrete 31PNMR Signatures,and Absolute Configurations of New Stereochemical Probes for DNA Polymerases Yue Wu, Valeria M. Zakharova, Boris A. Kashemirov, Myron F. Goodman, Vinod K. Batra, Samuel H. Wilson and Charles E. McKenna http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja300218x/aop/images/medium/ja-2012-00218x_0007.gif Journal of the American Chemical Society DOI: 10.1021/ja300218x http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA...	nmrlearner	Journal club	0	05-19-2012 06:11 AM
[NMR paper] Synthesis of [3,4-(13)c(2)]-enriched bile salts as NMR probes of protein-ligand inter Synthesis of -enriched bile salts as NMR probes of protein-ligand interactions. Related Articles Synthesis of -enriched bile salts as NMR probes of protein-ligand interactions. J Org Chem. 2002 Sep 20;67(19):6764-71 Authors: Tochtrop GP, DeKoster GT, Cistola DP, Covey DF Synthetic methodology that allows for incorporation of isotopic carbon at the C-3 and C-4 positions of bile salts is reported. Three -enriched bile salts were synthesized from either deoxycholic or lithocholic acid. The steroid 3alpha-OH group was oxidized and the A-ring was...	nmrlearner	Journal club	0	11-24-2010 08:58 PM
[NMR paper] A simple efficient synthesis of [23,24]-(13)C(2)-labeled bile salts as NMR probes of A simple efficient synthesis of -(13)C(2)-labeled bile salts as NMR probes of protein-ligand interactions. Related Articles A simple efficient synthesis of -(13)C(2)-labeled bile salts as NMR probes of protein-ligand interactions. Bioorg Med Chem Lett. 2002 Feb 11;12(3):433-5 Authors: Tochtrop GP, DeKoster GT, Cistola DP, Covey DF The synthesis of -(13)C(2)-labeled bile salts is achieved through a steroidal side chain degradation and isotopic regeneration strategy. Three common bile acids were degraded to the corresponding C(22 )aldehyde by an...	nmrlearner	Journal club	0	11-24-2010 08:49 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