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Understanding the different activities of highly promiscuous MbtI by computational methods
Silvia Ferrer1, Sergio Martí, Vicent Moliner
1Departament de Química Física i Analítica, Universitat Jaume I, 12071 Castelló, Spain.
Physical Chemistry Chemical Physics : PCCP
|February 7, 2012
Summary
Mycobacterium tuberculosis salicylate synthase (MbtI) is a versatile enzyme. Molecular dynamics simulations reveal its active site architecture enables both isochorismate synthase and isochorismate pyruvate lyase activities, explaining magnesium ion and pH effects.
Area of Science:
- Biochemistry
- Enzymology
- Molecular Biology
Background:
- Salicylate synthase (MbtI) from Mycobacterium tuberculosis exhibits remarkable enzymatic promiscuity.
- MbtI displays four distinct in vitro activities: isochorismate synthase (IS), isochorismate pyruvate lyase (IPL), salicylate synthase (SS), and chorismate mutase (CM).
Purpose of the Study:
- To elucidate the molecular mechanisms underlying the IS and IPL activities of MbtI.
- To investigate the role of the active site architecture, magnesium ions, and pH in MbtI's catalytic functions.
Main Methods:
- Hybrid quantum mechanics/molecular mechanics (QM/MM) Molecular Dynamics (MD) simulations were employed.
- Analysis focused on the MbtI active site and substrate interactions.
Main Results:
- The MbtI active site architecture supports a stepwise mechanism for isochorismate formation (IS activity).
- Salicylate production from isochorismate (IPL activity) proceeds via a pericyclic mechanism.
- The simulations explain the experimentally observed roles of Mg(2+) in substrate/active site organization and pH-dependent activity shifts.
Conclusions:
- MbtI's active site is structurally adapted to catalyze distinct IS and IPL reactions.
- Magnesium ions and pH are critical modulators of MbtI's enzymatic activities, influencing substrate binding and residue ionization states.
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