Cucurbit[6]uril is an ultrasensitive (129)Xe NMR contrast agent

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Cucurbit[6]uril is an ultrasensitive (129)Xe NMR contrast agent

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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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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:

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06-11-2015, 05:15 AM

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Cucurbit[6]uril is an ultrasensitive (129)Xe NMR contrast agent

From The DNP-NMR Blog:

Cucurbit[6]uril is an ultrasensitive (129)Xe NMR contrast agent

Wang, Y. and I.J. Dmochowski, Cucurbit[6]uril is an ultrasensitive (129)Xe NMR contrast agent. Chem Commun (Camb), 2015. 51(43): p. 8982-5.

http://www.ncbi.nlm.nih.gov/pubmed/25929681

A lack of molecular contrast agents has slowed the application of ultrasensitive hyperpolarized (129)Xe NMR methods. Here, we report that commercially available cucurbit[6]uril (CB[6]) undergoes rapid xenon exchange kinetics at 300 K, and is detectable by Hyper-CEST NMR at 1.8 pM in PBS and at 1 muM in human plasma where many molecules, including polyamines, can compete with xenon for CB[6] binding.

Go to The DNP-NMR Blog for more info.

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