Version History for M0131
Version 2.0 => Created
Version 2.1 => Proton relays now begin with a solvent water molecule rather than His72, so that the relay produces an hydroxonium ion instead of a protonated His72. Added Pro293 and Lys297 as catalytic residues. The former prevents the product, which should be more reactive than the substrate, from exposing its 5-carbon to attack in subsequent cycles of catalysis and inhibits formation of the out conformation for enzyme reduction in the presence of product. Pro293 is also known to be fundamental to the conformational response of the protein to signals from the substrate pOHB. Lys297 stabilises the flavin alkoxide leaving group in step 6 (PMID. 15568817).
Version 2.5 => Steps 2 and 7 had incorrect manual bond changes. Step 2 due to long proton relay chains, step 7 was missing a single O-H bond formed. This has been fixed.