The Main Structure Databanks in Molecular Science

  • John A. A. Sillince
  • Maria Sillince
Chapter

Abstract

Structure databanks contain atomic coordinates, bibliographic citations, and other information related to structural studies. Numeric structural data for organics, organometallics and metal complexes studied by X-ray and neutron diffraction are available from the Cambridge Crystallographic Data Centre (CCDC) and from other similar databanks worldwide (Allen et al., 1979, Allen et. al., 1987). This and the Inorganic Crystal Structure Database (CRYSTIN) in Karlsruhe, for example, may become essential for studying interactions of drugs with macromolecules or the coordination of ligands in metalloproteins. The Protein Data Bank (PDB) at Brookhaven National Laboratory (Bernstein et al, 1977) was established in 1971 as a computer-based system of three-dimensional structures of biological macromolecules and is used mainly to study protein structure and modelling (Koetzle et al., 1989). There are also a NRC Metals Crystallographic Data File (CRYSTMET) which contains 23,000 metallic phases, a Powder Diffraction File, and a U.S. National Bureau of Standards Crystal Data File (CRYSTDAT) which contains data on all crystalline solids for which the basic cell parameters are known: this amounts to about 130,000 compounds (Abola et al., 1988).

Keywords

Protein Data Bank Biological Macromolecule Brookhaven National Laboratory Cambridge Crystallographic Data Centre Study Protein Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • John A. A. Sillince
    • 1
  • Maria Sillince
    • 2
  1. 1.Management SchoolBritish Sheffield UniversitySheffield S10UK
  2. 2.Wolverhampton PolytechnicWolverhamptonUK

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