Investigation of the solution structure of the human parathyroid hormone fragment (1-34) by sup 1 H NMR spectroscopy, distance geometry, and molecular dynamics calculations

The structure of human parathyroid hormone fragment (1-34) in a solvent mixture of water and trifluoroethanol has been determined by {sup 1}H nuclear magnetic resonance spectroscopy and a combination of distance geometry and molecular dynamic simulations. After complete assignment of the {sup 1}H si...

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Bibliographic Details
Published in:Biochemistry (Easton) 1991-07, Vol.30:28
Main Authors: Klaus, W., Dieckmann, T., Wray, V., Schomburg, D., Wingender, E., Mayer, H.
Format: Article
Language:English
Subjects:
550601 - Medicine- Unsealed Radionuclides in Diagnostics
ANIMALS
AQUEOUS SOLUTIONS
BARYONS
BODY
DISPERSIONS
ELEMENTARY PARTICLES
ENDOCRINE GLANDS
FERMIONS
GEOMETRY
GLANDS
HADRONS
HORMONES
MAGNETIC RESONANCE
MAMMALS
MAN
MATHEMATICS
MIXTURES
NUCLEAR MAGNETIC RESONANCE
NUCLEONS
ORGANIC COMPOUNDS
ORGANS
OVERHAUSER EFFECT
PARATHORMONE
PARATHYROID GLANDS
PEPTIDE HORMONES
PRIMATES
PROTEINS
PROTONS
RADIOLOGY AND NUCLEAR MEDICINE
RESONANCE
SOLUTIONS
STEREOCHEMISTRY
STRUCTURE-ACTIVITY RELATIONSHIPS
VERTEBRATES
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Description
Summary:The structure of human parathyroid hormone fragment (1-34) in a solvent mixture of water and trifluoroethanol has been determined by {sup 1}H nuclear magnetic resonance spectroscopy and a combination of distance geometry and molecular dynamic simulations. After complete assignment of the {sup 1}H signals, the nuclear Overhauser enhancement data imply the existence of two {alpha}-helics, comprising residues 3-9 and 17-28, joined by a nonstructured region. The absence of any long-range NOEs and the relative magnitudes of the sequential NOEs and the {sup 3}J(H{sub N}H{sub alpha}) values reflect an inherent flexibility within the entire fragment. The final structures refined by molecular dynamics further support the above results and allow discussion of structural-activity relationships.
ISSN:0006-2960
1520-4995
DOI:10.1021/bi00242a018