High-resolution solid-state NMR structure of an anticancer agent

Adam Lange; Thomas Schupp; Frank Petersen; Teresa Carlomagno; Marc Baldus

doi:10.1002/cmdc.200600299

High-resolution solid-state NMR structure of an anticancer agent

Adam Lange, Thomas Schupp, Frank Petersen, Teresa Carlomagno, Marc Baldus

Biosciences

Research output: Contribution to journal › Article › peer-review

Abstract

We demonstrate that solid-state NMR methods can be used to rapidly determine the high-resolution 3D structure of Epothilone B in the polycrystalline state. The solid-state NMR structures exhibit an average heavy atom RMSD to the mean structure of 0.14 A. The 3D-structural analysis leads to stereospecific assignments and provides insight into the influence of intermolecular interactions upon ssNMR chemical-shift parameters. Our results pave the way to the study of ligand-microtubule interactions in a noncrystalline and insoluble environment at atomic level.

Original language	English
Pages (from-to)	522-7
Number of pages	6
Journal	ChemMedChem
Volume	2
Issue number	4
DOIs	https://doi.org/10.1002/cmdc.200600299
Publication status	Published - Apr 2007

Keywords

Antineoplastic Agents/chemistry
Epothilones/chemistry
Magnetic Resonance Spectroscopy
Models, Molecular
Molecular Structure

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10.1002/cmdc.200600299

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title = "High-resolution solid-state NMR structure of an anticancer agent",

abstract = "We demonstrate that solid-state NMR methods can be used to rapidly determine the high-resolution 3D structure of Epothilone B in the polycrystalline state. The solid-state NMR structures exhibit an average heavy atom RMSD to the mean structure of 0.14 A. The 3D-structural analysis leads to stereospecific assignments and provides insight into the influence of intermolecular interactions upon ssNMR chemical-shift parameters. Our results pave the way to the study of ligand-microtubule interactions in a noncrystalline and insoluble environment at atomic level.",

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author = "Adam Lange and Thomas Schupp and Frank Petersen and Teresa Carlomagno and Marc Baldus",

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AU - Lange, Adam

AU - Schupp, Thomas

AU - Petersen, Frank

AU - Carlomagno, Teresa

AU - Baldus, Marc

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N2 - We demonstrate that solid-state NMR methods can be used to rapidly determine the high-resolution 3D structure of Epothilone B in the polycrystalline state. The solid-state NMR structures exhibit an average heavy atom RMSD to the mean structure of 0.14 A. The 3D-structural analysis leads to stereospecific assignments and provides insight into the influence of intermolecular interactions upon ssNMR chemical-shift parameters. Our results pave the way to the study of ligand-microtubule interactions in a noncrystalline and insoluble environment at atomic level.

AB - We demonstrate that solid-state NMR methods can be used to rapidly determine the high-resolution 3D structure of Epothilone B in the polycrystalline state. The solid-state NMR structures exhibit an average heavy atom RMSD to the mean structure of 0.14 A. The 3D-structural analysis leads to stereospecific assignments and provides insight into the influence of intermolecular interactions upon ssNMR chemical-shift parameters. Our results pave the way to the study of ligand-microtubule interactions in a noncrystalline and insoluble environment at atomic level.

KW - Antineoplastic Agents/chemistry

KW - Epothilones/chemistry

KW - Magnetic Resonance Spectroscopy

KW - Models, Molecular

KW - Molecular Structure

U2 - 10.1002/cmdc.200600299

DO - 10.1002/cmdc.200600299

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SN - 1860-7179

VL - 2

SP - 522

EP - 527

JO - ChemMedChem

JF - ChemMedChem

IS - 4

ER -

High-resolution solid-state NMR structure of an anticancer agent

Abstract

Keywords

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