NMR paper Determination of the pKa of membrane-bound N,N-dimethylsphingosine using deuterium NM

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[NMR paper] Determination of the pKa of membrane-bound N,N-dimethylsphingosine using deuterium NM

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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

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NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

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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

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NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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08-22-2010, 03:50 AM

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Determination of the pKa of membrane-bound N,N-dimethylsphingosine using deuterium NM

Determination of the pKa of membrane-bound N,N-dimethylsphingosine using deuterium NMR spectroscopy.

Related Articles Determination of the pKa of membrane-bound N,N-dimethylsphingosine using deuterium NMR spectroscopy.

Biochim Biophys Acta. 1995 Jul 6;1237(1):37-42

Authors: Lau B, Macdonald PM

Deuterium nuclear magnetic resonance (2H-NMR) spectroscopy was applied to determine the pKa of the protein kinase C (PKC) inhibitor, N,N-dimethylsphingosine (DMS), when bound to lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). The quadrupolar splittings from the deuterium labels at the alpha- and the beta-choline positions of the headgroup of POPC responded to the presence of DMS in a manner indicative of an accumulation of cationic charges near the surface plane occupied by the phospholipid phosphate group. Both quadrupolar splittings varied linearly with the amount of added DMS at pH 7.0. Conversely, at pH 10.0 DMS had virtually no influence on either quadrupole splitting, an effect attributed to titration of the dimethyl amino group of DMS to its neutral form. A DMS titration curve was obtained by quantifying the change in the quadrupolar splittings as a function of pH. The pKa of membrane-bound DMS was extracted from this 2H-NMR data by simulating the quadrupole splitting-titration curve for different values of the pKa, yielding a pKa of 8.8 after non-linear least squares fitting.

PMID: 7619840 [PubMed - indexed for MEDLINE]

Source: PubMed

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