Crystal structure of aldehyde dehydrogenase and methods of use thereof
AssigneesThe Board of Trustees of the Leland Stanford Junior University, Indiana University Research and Technology Corporation
InventorsChe-Hong Chen, Daria Mochly-Rosen, Thomas D. Hurley
Life of this patent
Estimating the term…
Abstract
The present disclosure provides a crystal structure of aldehyde dehydrogenase (ALDH) with a modulator of ALDH bound thereto. The present disclosure provides a computer readable medium comprising atomic coordinates for an ALDH polypeptide and a modulator bound to a site within the polypeptide. A method is also provided. In general terms, the method comprises computationally identifying a compound that binds to an ALDH polypeptide, using the atomic coordinates.
Claims6
A crystal comprising an aldehyde dehydrogenase (ALDH) polypeptide bound to a chemical entity, wherein the ALDH polypeptide consists of the amino acid sequence of amino acids 18-517 of SEQ ID NO:1, the chemical entity is N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide, and the crystal is in the space group P21 and has unit cell dimensions of a=102 Å, b=177 Å, c=103 Å, α=γ=90° and β=94.5° .
A crystal comprising an aldehyde dehydrogenase (ALDH) polypeptide bound to a chemical entity, wherein the ALDH polypeptide consists of the amino acid sequence of amino acids 18-517 of SEQ ID NO:1, except Glu at position 504 of SEQ ID NO:1 is replaced with Lys, the chemical entity is N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide, and the crystal is in the space group P21 and has unit cell dimensions of a=102 Å, b=177 Å, c=102 Å, α=γ=90° and β=94.6° .
Dependencies are inferred from the claim text.