NMR paper NMR and molecular dynamics studies of the interaction of melatonin with calmodulin.

		BioNMR > Educational resources > Journal club
[NMR paper] NMR and molecular dynamics studies of the interaction of melatonin with calmodulin.

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

11-24-2010, 10:03 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,734

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 and molecular dynamics studies of the interaction of melatonin with calmodulin.

NMR and molecular dynamics studies of the interaction of melatonin with calmodulin.

Related Articles NMR and molecular dynamics studies of the interaction of melatonin with calmodulin.

Protein Sci. 2004 Nov;13(11):2925-38

Authors: Turjanski AG, Estrin DA, Rosenstein RE, McCormick JE, Martin SR, Pastore A, Biekofsky RR, Martorana V

Pineal hormone melatonin (N-acetyl-5-methoxytryptamine) is thought to modulate the calcium/calmodulin signaling pathway either by changing intracellular Ca(2+) concentration via activation of its G-protein-coupled membrane receptors, or through a direct interaction with calmodulin (CaM). The present work studies the direct interaction of melatonin with intact calcium-saturated CaM both experimentally, by fluorescence and nuclear magnetic resonance spectroscopies, and theoretically, by molecular dynamics simulations. The analysis of the experimental data shows that the interaction is calcium-dependent. The affinity, as obtained from monitoring (15)N and (1)H chemical shift changes for a melatonin titration, is weak (in the millimolar range) and comparable for the N- and C-terminal domains. Partial replacement of diamagnetic Ca(2+) by paramagnetic Tb(3+) allowed the measurement of interdomain NMR pseudocontact shifts and residual dipolar couplings, indicating that each domain movement in the complex is not correlated with the other one. Molecular dynamics simulations allow us to follow the dynamics of melatonin in the binding pocket of CaM. Overall, this study provides an example of how a combination of experimental and theoretical approaches can shed light on a weakly interacting system of biological and pharmacological significance.

PMID: 15498938 [PubMed - indexed for MEDLINE]

Source: PubMed

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
NMR structural study of the intracellular loop 3 of the serotonin 5-HT(1A) receptor and its interaction with calmodulin. NMR structural study of the intracellular loop 3 of the serotonin 5-HT(1A) receptor and its interaction with calmodulin. NMR structural study of the intracellular loop 3 of the serotonin 5-HT(1A) receptor and its interaction with calmodulin. Biochim Biophys Acta. 2011 May 24; Authors: Chen AS, Kim YM, Gayen S, Huang Q, Raida M, Kang C The serotonin (5-HT(1A)) receptor, a G-protein-coupled receptor (GPCR), plays important roles in serotonergic signaling in the central nervous system. The third intracellular loop (ICL3) of the 5-HT(1A) receptor has...	nmrlearner	Journal club	0	06-07-2011 11:05 AM
Alanine Methyl Groups as NMR Probes of Molecular Structure and Dynamics in High-Molecular-Weight Proteins Alanine Methyl Groups as NMR Probes of Molecular Structure and Dynamics in High-Molecular-Weight Proteins Raquel Godoy-Ruiz, Chenyun Guo and Vitali Tugarinov http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja1083656/aop/images/medium/ja-2010-083656_0009.gif Journal of the American Chemical Society DOI: 10.1021/ja1083656 http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/hxZ4cabF688	nmrlearner	Journal club	0	12-08-2010 10:04 AM
[NMR paper] NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist: structural implications for the MHC II (I-Au)-peptide complex from docking calculations. Related Articles NMR and molecular dynamics studies of an autoimmune myelin basic protein peptide and its antagonist: structural implications for the MHC II (I-Au)-peptide complex from docking calculations. Eur J Biochem. 2004 Aug;271(16):3399-413 Authors: Tzakos AG, Fuchs P, van Nuland NA, Troganis A, Tselios T, Deraos S, Matsoukas J, Gerothanassis IP, Bonvin AM ...	nmrlearner	Journal club	0	11-24-2010 10:01 PM
[NMR paper] NMR and molecular modeling studies of the interaction between wheat germ agglutinin a NMR and molecular modeling studies of the interaction between wheat germ agglutinin and the beta-D-GlcpNAc-(1-->6)-alpha-D-Manp epitope present in glycoproteins of tumor cells. Related Articles NMR and molecular modeling studies of the interaction between wheat germ agglutinin and the beta-D-GlcpNAc-(1-->6)-alpha-D-Manp epitope present in glycoproteins of tumor cells. Biochemistry. 2004 Aug 3;43(30):9647-54 Authors: Lycknert K, Edblad M, Imberty A, Widmalm G The beta-D-GlcpNAc-(1-->6)-alpha-D-Manp disaccharide is a constituent of highly...	nmrlearner	Journal club	0	11-24-2010 10:01 PM
[NMR paper] NMR and molecular dynamics studies of the hydration of a zinc finger-DNA complex. NMR and molecular dynamics studies of the hydration of a zinc finger-DNA complex. Related Articles NMR and molecular dynamics studies of the hydration of a zinc finger-DNA complex. J Mol Biol. 2000 Oct 6;302(5):1101-17 Authors: Tsui V, Radhakrishnan I, Wright PE, Case DA The hydration of a high-affinity protein-DNA complex involving the three amino terminal zinc finger domains of transcription factor IIIA (TFIIIA) and a 15-base-pair DNA duplex was investigated by NMR spectroscopy and molecular dynamics (MD) simulations. Intermolecular nuclear...	nmrlearner	Journal club	0	11-19-2010 08:29 PM
[NMR paper] Melatonin and serotonin interactions with calmodulin: NMR, spectroscopic and biochemi Melatonin and serotonin interactions with calmodulin: NMR, spectroscopic and biochemical studies. Related Articles Melatonin and serotonin interactions with calmodulin: NMR, spectroscopic and biochemical studies. Biochim Biophys Acta. 1998 Mar 3;1383(1):37-47 Authors: Ouyang H, Vogel HJ It has been reported that the hormone melatonin binds tightly to the ubiquitous calcium-regulatory protein, calmodulin (CaM) with a Kd value around 0.1 nM . Normally CaM only binds to target proteins and various 20-residue synthetic peptides encompassing the...	nmrlearner	Journal club	0	11-17-2010 11:06 PM
[NMR paper] Molecular dynamics-derived conformation and intramolecular interaction analysis of th Molecular dynamics-derived conformation and intramolecular interaction analysis of the N-acetyl-9-O-acetylneuraminic acid-containing ganglioside GD1a and NMR-based analysis of its binding to a human polyclonal immunoglobulin G fraction with selectivity for O-acetylated sialic acids. Related Articles Molecular dynamics-derived conformation and intramolecular interaction analysis of the N-acetyl-9-O-acetylneuraminic acid-containing ganglioside GD1a and NMR-based analysis of its binding to a human polyclonal immunoglobulin G fraction with selectivity for O-acetylated sialic acids. ...	nmrlearner	Journal club	0	08-22-2010 02:20 PM
[NMR paper] Interaction of calmodulin with phospholamban and caldesmon: comparative studies by 1H Interaction of calmodulin with phospholamban and caldesmon: comparative studies by 1H-NMR spectroscopy. Related Articles Interaction of calmodulin with phospholamban and caldesmon: comparative studies by 1H-NMR spectroscopy. Biochim Biophys Acta. 1992 Nov 10;1160(1):22-34 Authors: Gao Y, Levine BA, Mornet D, Slatter DA, Strasburg GM In order to identify comparative aspects of the interaction of calmodulin with its target proteins, proton magnetic-resonance studies of complex formation between calmodulin and defined segments of phospholamban...	nmrlearner	Journal club	0	08-21-2010 11:45 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