Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Research Abstract Details 

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Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Abstract Text:

Maricel Torrent,Thom Vreven,Djamaladdin G Musaev,Keiji Morokuma, Farkas,H Bernhard Schlegel,

As the first application of our recently developed ONIOM2(QM:MM) and ONIOM3(QM:QM:MM) codes to the metalloenzymes with a large number of protein residues, two members of the non-heme protein family, methane monooxygenause and ribonucleotide reductase, have been chosen. The "active-site + four alpha-helical fragments" model was adopted which includes about 1000 atoms from 62 residues around the Fe-centered spheres. Comparison of the active-site geometries of MMOH and R2 units optimized with this model with those obtained with the "active site only" (with only 39-46 atoms) model and the X-ray results clearly demonstrates the crucial role of the active site-protein interaction in the enzymatic activities.

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Publishing Authors By Initials

M Torrent,T Vreven,DG Musaev,K Morokuma,O Farkas,HB Schlegel,

For similar enzymes and coenzymes: enzymes: oxidoreductases: ribonucleotide reductases research abstracts see: enzymes and coenzymes: enzymes: oxidoreductases: ribonucleotide reductases research

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Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Journal of the American Chemical Society

VOLUME: 124

Page Numbers: 192-3

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 0002-7863

DAY: 16

MONTH: Jan

YEAR: 2002

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 7503056

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Keywords Mesh Terms:

KEYWORDS: Ribonucleotide Reductases

MESH TERMS: metabolism

Chemical & Substance for Abstract: Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase. Information

Substance Name: Ribonucleotide Reductases

Registry Number: EC 1.17.4.-

Grant and Affiliation Information for Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

AFFILIATION: Department of Chemistry, Wayne State University, Detroit, Michigan 48202, USA.

Country: United States

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MEDLINETA: J Am Chem Soc

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