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Citation: Hou Ruo-Bing, Yi Xiang-Hui, Zeng Rong-Ying, Chen Zhi-Da. Theoretical Studies on the Inhibition of L-lactate Dehydrogenase[J]. Acta Physico-Chimica Sinica, ;2001, 17(04): 333-337. doi: 10.3866/PKU.WHXB20010411 shu

Theoretical Studies on the Inhibition of L-lactate Dehydrogenase

1.
College of Chemistry and Life Sciences,Guangxi Normal University,Guilin　541004;State Key Laboratory of Rare Earth Material Chemistry and Application,Peking University,Beijing　100871

Received Date: 31 October 2000
Available Online: 15 April 2001

The model enzymatic inhibition mechanism by inhibitor oxamate has been studied at the HF/321G level. All the conclusions can be summarrized as follows:(a)the conformations of the optimized model inhibitor oxamate and substrate are much more similar with each other,which leads to an unidentified action of the substrate and inhibitor by Llactate dehydrogenase(LDH); (b)the electronic distribution of the inhibitor is favorable for the combination of oxamate to LDH active site; (3)the space of LDH active site is contracted by the inducedfit interaction between the LDH and the inhibitor;(4) the molecular fragment methyl of substrate and the residue Gln102 of LDH probably play an important role in the enzymatic reaction.
- L-lactate dehydrogenase;Enzymatic reaction;Enzymatic inhibition;Ab initio;Molecular fragment
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