NMR paper Intrinsic Allosteric Inhibition of Signaling Proteins by Targeting Rare Interaction States Detected by High-Pressure NMR Spectroscopy.

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[NMR paper] Intrinsic Allosteric Inhibition of Signaling Proteins by Targeting Rare Interaction States Detected by High-Pressure NMR Spectroscopy.

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NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

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GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

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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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NOEs, other restraints:

Chemical shifts:

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Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

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FANDAS

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V-NMR

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Methyl S2

B-factor

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Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

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Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

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11-13-2013, 09:22 PM

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Intrinsic Allosteric Inhibition of Signaling Proteins by Targeting Rare Interaction States Detected by High-Pressure NMR Spectroscopy.

Intrinsic Allosteric Inhibition of Signaling Proteins by Targeting Rare Interaction States Detected by High-Pressure NMR Spectroscopy.

Related Articles Intrinsic Allosteric Inhibition of Signaling Proteins by Targeting Rare Interaction States Detected by High-Pressure NMR Spectroscopy.

Angew Chem Int Ed Engl. 2013 Nov 11;

Authors: Kalbitzer HR, Rosnizeck IC, Munte CE, Narayanan SP, Kropf V, Spoerner M

Abstract
A new type of allosteric inhibition by small molecules is proposed that should be applicable to all proteins involved intrinsically in protein-protein interactions. It is based on targeting their rare interaction states that can be detected by high-pressure NMR spectroscopy. An example is the Ras-protein where the protein-protein interaction of Ras with effectors can be modulated by small compounds that bind to the conformational states 1(T) or 1(0).

PMID: 24218090 [PubMed - as supplied by publisher]

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