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Article

Understanding catalytic specificity in alanine racemase from quantum mechanical and molecular mechanical simulations of the arginine 219 mutant.

Biochemistry - 11 May 2010

Rubinstein Amir, Major Dan Thomas

Abstract excerpt

Alanine racemase (AlaR) catalyzes the interconversion between l-Ala and d-Ala with the aid of the cofactor pyridoxal 5'-phosphate (PLP). The pyridine nitrogen in PLP in the wild-type enzyme is unprotonated due to interaction with Arg219, a rare feature among PLP-dependent enzymes. Herein, we performed combined quantum mechanics and molecular mechanics molecular dynamics simulations to study the Arg219Glu mutant...

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Identifiers

PMID: 20394349
DOI: 10.1021/bi1002629

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-08.1.

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