Understanding the enzymatic activity of 4-oxalocrotonate tautomerase and its mutant analogues: A computational study

Article Abstract:

The study of the force field molecular dynamics and hybrid quantum mechanics/molecular mechanics was carried out to investigate the effect of replacing arginine residues (Arg) with citrulline residues (Cit) in the binding site of 4-oxalocrotonate tautomerase (4-OT). It was found that the Arg61Cit mutation has only minor effects on the [k.sub.cat] and [K.sub.M] values determined experimentally because of the flexibility of the residue.

Arginine, Chemical properties, Citrulline, Tautomers

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Analysis of the NMR spin-spin coupling mechanism across a H-bond: nature of the H-bond in proteins

Article Abstract:

The NMR spin-spin coupling constants (SSCCs) across the H-bond in proteins are sensitive to the electronic structure of the H-bonded system is discussed. In the discussion of the protein ubiquitin, cooperative effects influencing the geometry of HB found and thus also indirectly affect the magnitude of the across-HB SSCCs.

Science & research, Research, Proteins, Hydrogen bonding, Hydrogen bonds, Chemistry, Analytic, Analytical chemistry

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Design of a new warhead for the natural enediyne dynemicin A. An increase of biological activity

Article Abstract:

The reactivity of a natural enediyne dynemicin A is examined, for which the enediyne unit is exchanged by an amidine unit. The implications and the consequences of using dynemicin-amidines (DADs) in finding out the differences between normal and tumor cells and in designing a nontoxic antitumor drugs are described.

Analysis, Bacterial proteins, Dynamics, Dynamics (Mechanics), Ring formation (Chemistry), Cyclization (Chemistry), Properties

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