NMR paper Synthesis and interaction studies of 13C labeled lactone derivatives with a model pro

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[NMR paper] Synthesis and interaction studies of 13C labeled lactone derivatives with a model pro

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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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08-22-2010, 03:01 AM

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Synthesis and interaction studies of 13C labeled lactone derivatives with a model pro

Synthesis and interaction studies of 13C labeled lactone derivatives with a model protein using 13C NMR.

Related Articles Synthesis and interaction studies of 13C labeled lactone derivatives with a model protein using 13C NMR.

Bioorg Med Chem. 1993 Nov;1(5):389-97

Authors: Franot C, Benezra C, Lepoittevin JP

Two molecules 9 and 14, representatives of two series of electrophilic lactone derivatives, have been synthesized, and labeled with carbon 13 at their reactive sites. The mechanism and the products of the reaction of these two molecules with human serum albumin (HSA) under various reaction conditions have been studied by 13C NMR using DEPT 135 sequences. Results using the protein dissolved in aqueous medium or butylamine (a model nucleophile) dissolved in organic solvent were very similar. These results are entirely consistent with the in vivo allergising activity of these molecules. The validity of the Relative Alkylation Index (RAI) as a predicative model in contact allergy is discussed.

PMID: 8081868 [PubMed - indexed for MEDLINE]

Source: PubMed

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