Literature DB >> 15782396

High-resolution crystallography and drug design.

R E Cachau1, A D Podjarny.   

Abstract

Ultra-high-resolution X-ray crystallography of macromolecules (i.e. resolution better than 0.8 Angstroms) is a rising field that promises to provide new insight into the structure-function relationships of biomacromolecules. The picture emerging from macromolecular structures at this resolution is far more complex than previously understood, requiring for its study improved tools for structure refinement, analysis and annotation. Some of these problems were highlighted during the recent High Resolution Drug Design Meeting (Bischenberg-Strasbourg, France, 13-16 May 2004). We will review here some of the results and discussions that took place during that meeting and elaborate on the trends and challenges ahead in this emerging new field of research. Copyright 2005 John Wiley & Sons, Ltd.

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Year:  2005        PMID: 15782396     DOI: 10.1002/jmr.738

Source DB:  PubMed          Journal:  J Mol Recognit        ISSN: 0952-3499            Impact factor:   2.137


  11 in total

1.  PDB ligand conformational energies calculated quantum-mechanically.

Authors:  Markus Sitzmann; Iwona E Weidlich; Igor V Filippov; Chenzhong Liao; Megan L Peach; Wolf-Dietrich Ihlenfeldt; Rajeshri G Karki; Yulia V Borodina; Raul E Cachau; Marc C Nicklaus
Journal:  J Chem Inf Model       Date:  2012-02-21       Impact factor: 4.956

2.  Recent developments in the methods and applications of the bond valence model.

Authors:  Ian David Brown
Journal:  Chem Rev       Date:  2009-12       Impact factor: 60.622

3.  Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.

Authors:  Paul A Sigala; Daniel A Kraut; Jose M M Caaveiro; Brandon Pybus; Eliza A Ruben; Dagmar Ringe; Gregory A Petsko; Daniel Herschlag
Journal:  J Am Chem Soc       Date:  2008-09-23       Impact factor: 15.419

4.  Internal motion in protein crystal structures.

Authors:  Andrea Schmidt; Victor S Lamzin
Journal:  Protein Sci       Date:  2010-05       Impact factor: 6.725

5.  Complexomics study of two Helicobacter pylori strains of two pathological origins: potential targets for vaccine development and new insight in bacteria metabolism.

Authors:  Cédric Bernarde; Philippe Lehours; Jean-Paul Lasserre; Michel Castroviejo; Marc Bonneu; Francis Mégraud; Armelle Ménard
Journal:  Mol Cell Proteomics       Date:  2010-07-07       Impact factor: 5.911

Review 6.  Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.

Authors:  Megan L Peach; Raul E Cachau; Marc C Nicklaus
Journal:  J Mol Recognit       Date:  2017-02-24       Impact factor: 2.137

7.  Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors.

Authors:  C Kalaiarasi; S Manjula; P Kumaradhas
Journal:  RSC Adv       Date:  2019-12-10       Impact factor: 4.036

8.  Expression screening of integral membrane proteins from Helicobacter pylori 26695.

Authors:  Georgios Psakis; Sandra Nitschkowski; Caterina Holz; Daniel Kress; Manuel Maestre-Reyna; Julia Polaczek; Gerd Illing; Lars-Oliver Essen
Journal:  Protein Sci       Date:  2007-10-26       Impact factor: 6.725

9.  Measuring the orientation of taurine in the active site of the non-heme Fe(II)/α-ketoglutarate-dependent taurine hydroxylase (TauD) using electron spin echo envelope modulation (ESEEM) spectroscopy.

Authors:  Thomas M Casey; Piotr K Grzyska; Robert P Hausinger; John McCracken
Journal:  J Phys Chem B       Date:  2013-08-29       Impact factor: 2.991

Review 10.  X-ray crystallography of chemical compounds.

Authors:  Jeffrey R Deschamps
Journal:  Life Sci       Date:  2009-03-18       Impact factor: 5.037

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