CINF 99 |
| Gemma L Holliday1, Gail J Bartlett2, Peter Murray-Rust1, Janet M Thornton2, and John BO Mitchell1. (1) Unilever Centre for Molecular Informatics, University of Cambridge, University Chemical Laboratory, Lensfield Road, CB2 1EW Cambridge, United Kingdom, (2) EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, CB10 1SD Cambridge, United Kingdom |
| We have developed an in-house database of well-characterised enzymatic reactions where the enzymes have crystal structures in the PDB. We demonstrate progress towards a fully searchable database for enzyme reaction mechanisms and other relevant enzymatic data. It has become clear, in this time of increasing knowledge about the structure and mechanism of enzymes, that the current classification system has some limitations. Whilst it does everything it was ever intended to do, we feel that there is a need for an alternative and complementary system which does more. Our database holds the reaction mechanism for individual enzymes; this includes the overall reaction and the multiple steps that may be involved. Data are currently being held in ISIS/Base. We are also developing the database in CMLReact, an XML application, and we aim to maintain the database in both environments. |
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Advances in Reaction Searching
1:30 PM-5:30 PM, Wednesday, September 10, 2003 Javits Convention Center -- 1E20, Oral
Division of Chemical Information |