3-O-Methyl- d -glucose mutarotation and proton exchange rates assessed by 13 C, 1 H NMR and by chemical exchange saturation transfer and spin lock measurements

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3-O-Methyl- d -glucose mutarotation and proton exchange rates assessed by 13 C, 1 H NMR and by chemical exchange saturation transfer and spin lock measurements

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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

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NMR model quality:

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RDCs:

Pseudocontact shifts:

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SAVES2 or SAVES4

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FANDAS

MestReS

V-NMR

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Backbone S2

Methyl S2

B-factor

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Gromacs

Amber

Antechamber

Chemical shifts prediction:

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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

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CCPN

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NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

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11-25-2018, 06:02 AM

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3-O-Methyl- d -glucose mutarotation and proton exchange rates assessed by 13 C, 1 H NMR and by chemical exchange saturation transfer and spin lock measurements

3-O-Methyl- d -glucose mutarotation and proton exchange rates assessed by 13 C, 1 H NMR and by chemical exchange saturation transfer and spin lock measurements

Abstract

3-O-Methyl-d-glucose (3OMG) was recently suggested as an agent to image tumors using chemical exchange saturation transfer (CEST) MRI. To characterize the properties of 3OMG in solution, the anomeric equilibrium and the mutarotation rates of 3OMG were studied by 1H and 13C NMR. This information is essential in designing the in vivo CEST experiments. At room temperature, the ratio of Î± and Î² 3OMG anomers at equilibrium was 1:1.4, and the time to reach 95% equilibrium was 6Â*h. The chemical exchange rates between the hydroxyl protons of 3OMG and water, measured by CEST and spin lock at pH 6.14 and a temperature of 4Â*Â°C, were in the range of 360â??670Â*sâ??1.

Source: Journal of Biomolecular NMR

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