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Article

Empirical valence bond simulations of the chemical mechanism of ATP to cAMP conversion by anthrax edema factor.

Biochemistry - 16 Apr 2013

Mones Letif, Tang Wei-Jen, Florián Jan

Abstract excerpt

The two-metal catalysis by the adenylyl cyclase domain of the anthrax edema factor toxin was simulated using the empirical valence bond (EVB) quantum mechanical/molecular mechanical approach. These calculations considered the energetics of the nucleophile deprotonation and the formation of a new P-O bond in aqueous solution and in the enzyme-substrate complex present in the crystal structure models of the...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 23480863
DOI: 10.1021/bi400088y
PMCID: PMC4069339

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 5 Sept 2026. Manifest publication-graph-cohort-2026-09-05.1.

Source receipt: pubmed, retrieved 5 Sept 2026.

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