Literature DB >> 18826913

Dynamics of conserved waters in human Hsp90: implications for drug design.

Aixia Yan1, Guy H Grant, W Graham Richards.   

Abstract

The flexibility of a promising protein target, human heat shock protein 90 (Hsp90), is investigated by molecular dynamics simulations. These simulations focus on: (i) the interactions between the protein and conserved water molecules; and (ii) the interactions of the ligand PU3, the conserved water molecules and the protein. This is followed by a virtual screening docking study of the PU3 family of compounds and Hsp90 incorporating several conserved water molecules.

Entities:  

Mesh：

Substances：

Year:  2008        PMID： 18826913      PMCID： PMC2586097          DOI： 10.1098/rsif.2008.0331.focus

Source DB:  PubMed          Journal:  J R Soc Interface        ISSN： 1742-5662            Impact factor:   4.118


  24 in total

1.  Structure-activity relationships in purine-based inhibitor binding to HSP90 isoforms.

Authors:  Lisa Wright; Xavier Barril; Brian Dymock; Louisa Sheridan; Allan Surgenor; Mandy Beswick; Martin Drysdale; Adam Collier; Andy Massey; Nick Davies; Alex Fink; Christophe Fromont; Wynne Aherne; Kathy Boxall; Swee Sharp; Paul Workman; Roderick E Hubbard
Journal:  Chem Biol       Date:  2004-06

Review 2.  Development of small molecule Hsp90 inhibitors: utilizing both forward and reverse chemical genomics for drug identification.

Authors:  Len Neckers
Journal:  Curr Med Chem       Date:  2003-05       Impact factor: 4.530

Review 3.  Heat shock protein-90 inhibitors: a chronicle from geldanamycin to today's agents.

Authors:  Gabriela Chiosis; Eloisi Caldas Lopes; David Solit
Journal:  Curr Opin Investig Drugs       Date:  2006-06

4.  Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.

Authors:  Swee Y Sharp; Chrisostomos Prodromou; Kathy Boxall; Marissa V Powers; Joanna L Holmes; Gary Box; Thomas P Matthews; Kwai-Ming J Cheung; Andrew Kalusa; Karen James; Angela Hayes; Anthea Hardcastle; Brian Dymock; Paul A Brough; Xavier Barril; Julie E Cansfield; Lisa Wright; Allan Surgenor; Nicolas Foloppe; Roderick E Hubbard; Wynne Aherne; Laurence Pearl; Keith Jones; Edward McDonald; Florence Raynaud; Sue Eccles; Martin Drysdale; Paul Workman
Journal:  Mol Cancer Ther       Date:  2007-04       Impact factor: 6.261

5.  An atypical topoisomerase II from Archaea with implications for meiotic recombination.

Authors:  A Bergerat; B de Massy; D Gadelle; P C Varoutas; A Nicolas; P Forterre
Journal:  Nature       Date:  1997-03-27       Impact factor: 49.962

6.  Structure of the N-terminal domain of GRP94. Basis for ligand specificity and regulation.

Authors:  Karen L Soldano; Arif Jivan; Christopher V Nicchitta; Daniel T Gewirth
Journal:  J Biol Chem       Date:  2003-09-11       Impact factor: 5.157

7.  Crystal structure and molecular modeling of 17-DMAG in complex with human Hsp90.

Authors:  Joseph M Jez; Julian C-H Chen; Giulio Rastelli; Robert M Stroud; Daniel V Santi
Journal:  Chem Biol       Date:  2003-04

8.  NVP-AUY922: a novel heat shock protein 90 inhibitor active against xenograft tumor growth, angiogenesis, and metastasis.

Authors:  Suzanne A Eccles; Andy Massey; Florence I Raynaud; Swee Y Sharp; Gary Box; Melanie Valenti; Lisa Patterson; Alexis de Haven Brandon; Sharon Gowan; Frances Boxall; Wynne Aherne; Martin Rowlands; Angela Hayes; Vanessa Martins; Frederique Urban; Kathy Boxall; Chrisostomos Prodromou; Laurence Pearl; Karen James; Thomas P Matthews; Kwai-Ming Cheung; Andrew Kalusa; Keith Jones; Edward McDonald; Xavier Barril; Paul A Brough; Julie E Cansfield; Brian Dymock; Martin J Drysdale; Harry Finch; Rob Howes; Roderick E Hubbard; Alan Surgenor; Paul Webb; Mike Wood; Lisa Wright; Paul Workman
Journal:  Cancer Res       Date:  2008-04-15       Impact factor: 12.701

9.  Development of a purine-scaffold novel class of Hsp90 binders that inhibit the proliferation of cancer cells and induce the degradation of Her2 tyrosine kinase.

Authors:  Gabriela Chiosis; Brian Lucas; Alexander Shtil; Henri Huezo; Neal Rosen
Journal:  Bioorg Med Chem       Date:  2002-11       Impact factor: 3.641

10.  In vivo function of Hsp90 is dependent on ATP binding and ATP hydrolysis.

Authors:  W M Obermann; H Sondermann; A A Russo; N P Pavletich; F U Hartl
Journal:  J Cell Biol       Date:  1998-11-16       Impact factor: 10.539
View more
  8 in total

1.  Introduction. Biomolecular simulation.

Authors:  Adrian J Mulholland
Journal:  J R Soc Interface       Date:  2008-12-06       Impact factor: 4.118

2.  Systematic placement of structural water molecules for improved scoring of protein-ligand interactions.

Authors:  David J Huggins; Bruce Tidor
Journal:  Protein Eng Des Sel       Date:  2011-07-19       Impact factor: 1.650

3.  Improved pose and affinity predictions using different protocols tailored on the basis of data availability.

Authors:  Philip Prathipati; Chioko Nagao; Shandar Ahmad; Kenji Mizuguchi
Journal:  J Comput Aided Mol Des       Date:  2016-10-06       Impact factor: 3.686

4.  Computational polypharmacology analysis of the heat shock protein 90 interactome.

Authors:  Andrew Anighoro; Dagmar Stumpfe; Kathrin Heikamp; Kristin Beebe; Leonard M Neckers; Jürgen Bajorath; Giulio Rastelli
Journal:  J Chem Inf Model       Date:  2015-02-23       Impact factor: 4.956

5.  Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

Authors:  David J Huggins; Grahame J McKenzie; Daniel D Robinson; Ana J Narváez; Bryn Hardwick; Meredith Roberts-Thomson; Ashok R Venkitaraman; Guy H Grant; Mike C Payne
Journal:  PLoS Comput Biol       Date:  2010-08-12       Impact factor: 4.475

6.  Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015.

Authors:  Diogo Santos-Martins
Journal:  J Comput Aided Mol Des       Date:  2016-08-22       Impact factor: 3.686

7.  Combining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.

Authors:  Kamran Haider; David J Huggins
Journal:  J Chem Inf Model       Date:  2013-10-15       Impact factor: 4.956

Review 8.  Assay design and development strategies for finding Hsp90 inhibitors and their role in human diseases.

Authors:  Monimoy Banerjee; Ishita Hatial; Bradley M Keegan; Brian S J Blagg
Journal:  Pharmacol Ther       Date:  2020-11-24       Impact factor: 12.310
  8 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.