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  • 1
    Electronic Resource
    Electronic Resource
    Electrostatic modulation of electron transfer in the active site of heme peroxidases (1997)
    Springer
    JBIC 2 (1997), S. 135-138 
    Details
    ISSN: 1432-1327
    Keywords: Key words Heme peroxidases ; Protein electrostatics ; Free radical location ; Molecular orbital calculations
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Chemistry and Pharmacology
    Notes: Abstract  The heme enyzmes cytochrome c peroxidase (CCP) and pea cytosolic ascorbate peroxidase (APX) show a high level of sequence identity. The main difference near the active sites is the presence of a cation binding site in APX located about 1 nm from the Trp-179 side chain, which is hydrogen-bonded to Asp-208. It is possible that this difference in electrostatics provided by the protein environment is an essential determinant of the stabilization of the ion-pair or neutral form of the Trp...Asp couple in APX and CCP. Semiempirical molecular orbital calculations support the hypothesis that the position of the moving proton inside the couple influences the location of the free electron, leading to radical formation either on the heme or on the Trp side chain of these enzymes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/s007750050117
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  • 2
    Electronic Resource
    Electronic Resource
    Transferability of the -COOH...−OOC- dyad Geometry from the gas phase to crystals and proteins (1995)
    Springer
    Theoretical chemistry accounts 90 (1995), S. 41-50 
    Details
    ISSN: 1432-2234
    Keywords: Carboxyl ; Carboxylate dyad ; Geometry ; Transferability ; Crystals ; Proteins
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Simple models of the -COO− ... HOOC- moiety were studied byab initio and semiempirical MNDO/PM3 methods combined with retrieval from the Cambridge Crystallographic Database and Protein Data Bank in order to check transferability of the non-bonded geometry. We found that the gas-phase O ... O distance (252 pm) elongates in crystals and proteins to 256±14 and 262±27 pm, respectively. C-O ... O-C dihedral angles are much more variable, however, energetically excluded values appear only exceptionally in crystals and less frequently in proteins. Most probably due to packing effects -COO− ... HOOC-conformations, preferred in the gas phase, are poorly populated in crystals
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01119781
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    Paper (German National Licenses)
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