Computer based systems for the retrieval of data: crystallography

Kennard, Olga; Allen, Frank H.; Brice, Maximilien; Hummelink, Th. W.; Motherwell, W. D. S.; Rodgers, John R.; Watson, D. G.

doi:10.1351/pac197749121807

Cited by 15 publications

(6 citation statements)

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“…For example, even in the crystalline state penicillin G can adopt different molecular conformations [14]. Furthermore, the analysis of serveral other ß-lactam crystal structures solved before [9,13,15] reveals a certain correlation between the N-acetyl side chain conformation and the thiazolidine ring puckering. We, therefore, consider the differences observed between the crystal structures of 1 and 2 in respect to side chain conformation to be of minor importance.…”

Section: Search For Molecular Parameters Responsible For the Differenmentioning

confidence: 98%

Comparison between the Molecular and Crystal Structures of a Benzylpenicillin Ester and its Corresponding Sulfoxide with Drastically Reduced Biological Activity

Labischinski

Naumann

Barnickel

et al. 1987

Zeitschrift Für Naturforschung B

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A comparative X-ray structure determination was performed to elucidate possible conformational differences between penicillins and penicillin sulfoxides. Penicillin-G-acetoxy-methylester and its β-oxide were used as model substances, because the only chemical difference between both compounds resides in the thiazolidine ring sulfur oxidation. On the basis of the X-ray data as well as of infrared measurements it is discussed that the drastically reduced biological activity of the penicillin-G-sulfoxide might be related to conformational differences in thiazolidine ring puckering or, even more simply, to the geometric position of the sulfoxide oxygen atom, both of which may hamper the proper reaction of the sulfoxide with its target enzyme(s)

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Section: Search For Molecular Parameters Responsible For the Differenmentioning

confidence: 98%

Comparison between the Molecular and Crystal Structures of a Benzylpenicillin Ester and its Corresponding Sulfoxide with Drastically Reduced Biological Activity

Labischinski

Naumann

Barnickel

et al. 1987

Zeitschrift Für Naturforschung B

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“…A brief description of some of these has been given by Kennard, Allen, Brice, Hummelink, Motherwell, Rodgers & Watson (1977). They include a fully interactive system, operating on inverted files, originally developed by Feldmann (1974), which has been improved and extended by .…”

Section: Alternative Search Systemsmentioning

confidence: 99%

The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information

Allen¹,

Bellard²,

Brice³

et al. 1979

Acta Crystallogr B Struct Sci

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1,265

658

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The Cambridge crystallographic database comprises files of bibliographic, chemical connectivity and numeric structural data, for organics, organometallics and metal complexes studied by X-ray and neutron diffraction. The files, covering the literature from 1935 and maintained on a current basis, presently contain information on some 25 000 structural studies. Certain categories of information, particularly bibliographic, are disseminated in printed form via the Molecular Structures and Dimensions series. The full potential of the total database depends, however, on its response to specific user queries. The present paper describes the computer-based search and retrieval system, with special reference to question coding. The retrieved data may then be used for extensive and systematic geometric analysis, and for the visual display of crystal and molecular structures. The availability of the database is also discussed.as well as the establishment of abstracting, input and evaluation procedures. The utilization of sections of the database in the production of the reference-book series Molecular Structures and Dimensions (MSD) (Ken-nard &

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“…In 1965, Olga Kennard, inspired by J.D. Bernal, had started to work on the Cambridge Structural Database , CSD ( 5 ) and, in 1971, the PDB was established jointly by the Crystallographic Data Centre , Cambridge and the Brookhaven National Laboratory (Protein Data Bank). PDB originally served as a repository system where crystallographers could mail in their data on punch cards, then computer tapes, for archiving and distribution.…”

Section: The Evolution Of Structural Databasesmentioning

confidence: 99%

An RNA-centric historical narrative around the Protein Data Bank

Westhof

Leontis

2021

Journal of Biological Chemistry

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Some of the amazing contributions brought to the scientific community by the Protein Data Bank (PDB) are described. The focus is on nucleic acid structures with a bias toward RNA. The evolution and key roles in science of the PDB and other structural databases for nucleic acids illustrate how small initial ideas can become huge and indispensable resources with the unflinching willingness of scientists to cooperate globally. The progress in the understanding of the molecular interactions driving RNA architectures followed the rapid increase in RNA structures in the PDB. That increase was consecutive to improvements in chemical synthesis and purification of RNA molecules, as well as in biophysical methods for structure determination and computer technology. The RNA modeling efforts from the early beginnings are also described together with their links to the state of structural knowledge and technological development. Structures of RNA and of its assemblies are physical objects, which, together with genomic data, allow us to integrate present-day biological functions and the historical evolution in all living species on earth.

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Computer based systems for the retrieval of data: crystallography

Abstract: Abstract

Cited by 15 publications

References 0 publications

Comparison between the Molecular and Crystal Structures of a Benzylpenicillin Ester and its Corresponding Sulfoxide with Drastically Reduced Biological Activity

Comparison between the Molecular and Crystal Structures of a Benzylpenicillin Ester and its Corresponding Sulfoxide with Drastically Reduced Biological Activity

The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information

An RNA-centric historical narrative around the Protein Data Bank

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