NMR paper Self-assembled Oligopeptide as a Versatile NMR Alignment Medium for the Measurements of Residual Dipolar Couplings in Methanol

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[NMR paper] Self-assembled Oligopeptide as a Versatile NMR Alignment Medium for the Measurements of Residual Dipolar Couplings in Methanol

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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

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:

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08-23-2017, 05:25 PM

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Self-assembled Oligopeptide as a Versatile NMR Alignment Medium for the Measurements of Residual Dipolar Couplings in Methanol

Self-assembled Oligopeptide as a Versatile NMR Alignment Medium for the Measurements of Residual Dipolar Couplings in Methanol

Residual dipolar coupling (RDC) constitutes a powerful structural parameter for the determination of constitution, conformation and configuration of organic molecules. Here, we report the first liquid crystalline based orientating medium that is compatible with MeOH, thus enabling RDC acquisitions of a wide range of intermediate to polar organic molecules. The liquid crystals were produced by the self-assembled oligopeptide nanotubes (AAKLVFF), which are stable at very low concentration. The presented alignment medium is highly homogeneous and the size of RDCs can be scaled with the concentration of the peptide. To assess the accuracy of the RDC measurement by employing this newly introduced medium, seven bioactive natural products from different classes were chosen and analyzed. The straightforward preparation of the anisotropic alignment sample will offer a versatile and robust protocol for the routine RDC measurement of natural products.

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