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Interpreting The Observed Substrate Selectivity And The Product Regioselectivity In Orf2-Catalyzed Prenylation From X-Ray Structures

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Multi-scale Quantum Models for Biocatalysis

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 7))

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Abstract

The combined QM/MM based X-ray crystallography technique is described. Its relevant strengths and weaknesses relative to traditional refinement protocols are discussed. The method is illustrated by refining Orf2 protein–ligand complexes and comparing the QM/MM based method to CNS derived results. It is shown that in this instance the QM/MM based approach give superior results to traditional MM based refinements methods as implemented in CNS

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Author information

Authors and Affiliations

  1. Department of Chemistry and the Quantum Theory Project, University of Florida, P.O. Box 118435, 2328 New Physics Building, Gainesville, FL 32611-8435, USA

    Guanglei Cui, Xue Li & Kenneth M. Merz

  2. Simulations Plus,Inc., 42505 10th Street West, Lancaster, CA 93534, USA

    Ning Yu

Authors
  1. Guanglei Cui
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  2. Xue Li
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  3. Ning Yu
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  4. Kenneth M. Merz
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Editor information

Editors and Affiliations

  1. Dept. Chemistry, University of Minnesota, Minneapolis, MN, USA

    Darrin M. York  & Tai-Sung Lee  & 

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Cui, G., Li, X., Yu, N., Merz, K.M. (2009). Interpreting The Observed Substrate Selectivity And The Product Regioselectivity In Orf2-Catalyzed Prenylation From X-Ray Structures. In: York, D.M., Lee, TS. (eds) Multi-scale Quantum Models for Biocatalysis. Challenges and Advances in Computational Chemistry and Physics, vol 7. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9956-4_13

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