NMR paper NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and port

		BioNMR > Educational resources > Journal club
[NMR paper] NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and port

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, 11:12 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

NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and port

NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and portions of cyclosporin involved in binding.

Related Articles NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and portions of cyclosporin involved in binding.

Biochemistry. 1991 Jul 2;30(26):6574-83

Authors: Fesik SW, Gampe RT, Eaton HL, Gemmecker G, Olejniczak ET, Neri P, Holzman TF, Egan DA, Edalji R, Simmer R

Cyclosporin A (CsA), a potent immunosuppressant, is known to bind with high specificity to cyclophilin (CyP), a 17.7 kDa protein with peptidyl-prolyl isomerase activity. In order to investigate the three-dimensional structure of the CsA/CyP complex, we have applied a variety of multidimensional NMR methods in the study of uniformly 13C-labeled CsA bound to cyclophilin. The 1H and 13C NMR signals of cyclosporin A in the bound state have been assigned, and from a quantitative interpretation of the 3D NOE data, the bound conformation of CsA has been determined. Three-dimensional structures of CsA calculated from the NOE data by using a distance geometry/simulated appealing protocol were found to be very different from previously determined crystalline and solution conformations of uncomplexed CsA. In addition, from CsA/CyP NOEs, the portions of CsA that interact with cyclophilin were identified. For the most part, those CsA residues with NOEs to cyclophilin were the same residues important for cyclophilin binding and immunosuppressive activity as determined from structure/activity relationships. The structural information derived in this study together with the known structure/activity relationships for CsA analogues may prove useful in the design of improved immunosuppressants. Moreover, the approach that is described for obtaining the structural information is widely applicable to the study of small molecule/large molecule interactions.

PMID: 2054356 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
[NMR paper] Refinement of the conformation of UDP-galactose bound to galactosyltransferase using Refinement of the conformation of UDP-galactose bound to galactosyltransferase using the STD NMR intensity-restrained CORCEMA optimization. Related Articles Refinement of the conformation of UDP-galactose bound to galactosyltransferase using the STD NMR intensity-restrained CORCEMA optimization. J Am Chem Soc. 2004 Jul 21;126(28):8610-1 Authors: Jayalakshmi V, Biet T, Peters T, Krishna NR The STD NMR technique has originally been described as a tool for screening large compound libraries to identify the lead compounds that are specific to...	nmrlearner	Journal club	0	11-24-2010 09:51 PM
[NMR paper] CORCEMA refinement of the bound ligand conformation within the protein binding pocket CORCEMA refinement of the bound ligand conformation within the protein binding pocket in reversibly forming weak complexes using STD-NMR intensities. Related Articles CORCEMA refinement of the bound ligand conformation within the protein binding pocket in reversibly forming weak complexes using STD-NMR intensities. J Magn Reson. 2004 May;168(1):36-45 Authors: Jayalakshmi V, Rama Krishna N We describe an intensity-restrained optimization procedure for refining approximate structures of ligands within the protein binding pockets using STD-NMR...	nmrlearner	Journal club	0	11-24-2010 09:51 PM
[NMR paper] NMR studies of the antibody-bound conformation of a carbohydrate-mimetic peptide. NMR studies of the antibody-bound conformation of a carbohydrate-mimetic peptide. Related Articles NMR studies of the antibody-bound conformation of a carbohydrate-mimetic peptide. Biochemistry. 2002 Feb 19;41(7):2149-57 Authors: Johnson MA, Rotondo A, Pinto BM Transferred nuclear Overhauser enhancement (TRNOE) experiments have been performed at 800 MHz to investigate the bound conformation of the hexapeptide DRPVPY, a functional molecular mimic of the group A Streptococcus cell-wall polysaccharide. The hexapeptide binds to the monoclonal...	nmrlearner	Journal club	0	11-24-2010 08:49 PM
[NMR paper] NMR studies on the conformation of the CD4 36-59 peptide bound to HIV-1 gp120. NMR studies on the conformation of the CD4 36-59 peptide bound to HIV-1 gp120. Related Articles NMR studies on the conformation of the CD4 36-59 peptide bound to HIV-1 gp120. Biochemistry. 1998 Jul 28;37(30):10616-25 Authors: Gizachew D, Moffett DB, Busse SC, Westler WM, Dratz EA, Teintze M A peptide containing residues 36-59 of the human CD4 receptor includes most of the residues thought to be involved in binding the HIV surface glycoprotein, gp120. This peptide was synthesized and inhibited the binding of gp120 to soluble CD4. NMR relaxation...	nmrlearner	Journal club	0	11-17-2010 11:15 PM
[NMR paper] Multiple cycles of global unfolding of GroEL-bound cyclophilin A evidenced by NMR. Multiple cycles of global unfolding of GroEL-bound cyclophilin A evidenced by NMR. http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Multiple cycles of global unfolding of GroEL-bound cyclophilin A evidenced by NMR. J Mol Biol. 1997 Sep 5;271(5):803-18 Authors: Nieba-Axmann SE, Ottiger M, Wüthrich K, Plückthun A GroE, the chaperonin system of Escherichia coli, prevents the aggregation of partially folded or misfolded proteins by complexing them in a form competent for...	nmrlearner	Journal club	0	08-22-2010 05:08 PM
[NMR paper] The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. Related Articles The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. Biochemistry. 1991 Jul 2;30(26):6563-74 Authors: Weber C, Wider G, von Freyberg B, Traber R, Braun W, Widmer H, Wüthrich K Cyclosporin A bound to the presumed receptor protein cyclophilin was studied in aqueous solution at pH 6.0 by nuclear magnetic resonance spectroscopy using uniform 15N- or 13C-labeling of cyclosporin A and heteronuclear spectral editing techniques....	nmrlearner	Journal club	0	08-21-2010 11:12 PM
[NMR paper] NMR studies of [U-13C]cyclosporin A bound to cyclophilin: bound conformation and port NMR studies of cyclosporin A bound to cyclophilin: bound conformation and portions of cyclosporin involved in binding. Related Articles NMR studies of cyclosporin A bound to cyclophilin: bound conformation and portions of cyclosporin involved in binding. Biochemistry. 1991 Jul 2;30(26):6574-83 Authors: Fesik SW, Gampe RT, Eaton HL, Gemmecker G, Olejniczak ET, Neri P, Holzman TF, Egan DA, Edalji R, Simmer R Cyclosporin A (CsA), a potent immunosuppressant, is known to bind with high specificity to cyclophilin (CyP), a 17.7 kDa protein with...	nmrlearner	Journal club	0	08-21-2010 11:12 PM
[NMR paper] The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. Related Articles The NMR structure of cyclosporin A bound to cyclophilin in aqueous solution. Biochemistry. 1991 Jul 2;30(26):6563-74 Authors: Weber C, Wider G, von Freyberg B, Traber R, Braun W, Widmer H, Wüthrich K Cyclosporin A bound to the presumed receptor protein cyclophilin was studied in aqueous solution at pH 6.0 by nuclear magnetic resonance spectroscopy using uniform 15N- or 13C-labeling of cyclosporin A and heteronuclear spectral editing techniques....	nmrlearner	Journal club	0	08-21-2010 11:12 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