HEI
A Database of High Energy Intermediates for Substrate Docking
Welcome to HEI, a database of high energy intermediates for docking.
HEI anticipates the first step of nucleophilic attach of a hydroxide
nucleophile leading to a high energy intermediate for those reactions
catalyzed by amidohydrolases.
HEI is provided by the
Shoichet Laboratory in the
Department of Pharmaceutical Chemistry at the
University of California, San Francisco (UCSF).
To cite HEI, please reference Hermann JC, Ghanem E, Li Y, Raushel FM,
Irwin JJ and Shoichet BK, Predicting substrates by docking high-energy
intermediates to enzyme substuctures. J Am Chem Soc. 128, 15882-91 (2006).
DOI.
We thank NIGMS for financial support
(GM71896).
HEI is drawn largely from KEGG, so many of them many not be purchasable.
The molecules have been processed via a modified form of the
ZINC scripts, specially adapted
for high energy intermediates by Johannes Hermann.
Future versions of HEI will address other reaction schemes. For now,
we only support nucleophilic attack of hydroxide for a limited number
of reaction types. We hope you find this useful.
You may download HEI either in packages (some of which are large!)
or you may browse the files and download them individually.
Downloads
We know we need to write documentation about this so you know what
you are using. For now, please refer to the paper, and contact us if
you have any questions.
