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On the information expressed in enzyme structure: more lessons from ribonuclease A

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Abstract

Brownian computations were directed at Ribonuclease A (RNase A) and variants in folded states so as to quantify information of the statistical type at the atom/covalent bond level. This advanced the research reported in this journal last year on the information properties of enzyme primary structure. Brownian computation data are illustrated for a sixteen-member library. The results identify signature traits that distinguish the folded wild type (WT) molecule from variants. The distinctions are explainable in terms of correlated information and dispersion energy. The Brownian tools used for this study can be directed at other protein families (e.g., kinases, isomerases, etc.) in rapid screening, QSAR, and design applications.

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Abbreviations

PDB:

Protein data bank

RNase A:

Ribonuclease A

RNA:

Ribonucleic acid

QSAR:

Quantitative structure activity relation

CI:

Correlated information

MI:

Mutual information

WT:

Wild type

ABA:

Atom-bond-atom

1D:

One dimensional

3D:

Three dimensional

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Authors and Affiliations

  1. Department of Chemistry, Loyola University Chicago, 6525 North Sheridan Road, Chicago, IL, 60626, USA

    Daniel J. Graham & Jessica L. Greminger

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  1. Daniel J. Graham
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  2. Jessica L. Greminger
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Correspondence to Daniel J. Graham.

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Graham, D.J., Greminger, J.L. On the information expressed in enzyme structure: more lessons from ribonuclease A. Mol Divers 15, 769–779 (2011). https://doi.org/10.1007/s11030-011-9307-4

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