Literature DB >> 22198477

Frozen out: molecular modeling in the age of cryocrystallography.

Yvonne C Martin1, Steven W Muchmore.   

Abstract

As molecular modellers we need to remember that the flexibility of a protein is necessary for it to function. Unfortunately, this flexibility is not readily apparent from the seductive molecular graphics rendering of cryocrystallographic results.

Mesh：

Year:  2011        PMID： 22198477     DOI： 10.1007/s10822-011-9537-7

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  17 in total

1.  Influenza neuraminidase inhibitors: structure-based design of a novel inhibitor series.

Authors:  Vincent Stoll; Kent D Stewart; Clarence J Maring; Steven Muchmore; Vincent Giranda; Yu-gui Y Gu; Gary Wang; Yuanwei Chen; Minghua Sun; Chen Zhao; April L Kennedy; Darold L Madigan; Yibo Xu; Ayda Saldivar; Warren Kati; Graeme Laver; Thomas Sowin; Hing L Sham; Jonathan Greer; Dale Kempf
Journal:  Biochemistry       Date:  2003-01-28       Impact factor: 3.162

Review 2.  Application and limitations of X-ray crystallographic data in structure-based ligand and drug design.

Authors:  Andrew M Davis; Simon J Teague; Gerard J Kleywegt
Journal:  Angew Chem Int Ed Engl       Date:  2003-06-23       Impact factor: 15.336

Review 3.  Implications of protein flexibility for drug discovery.

Authors:  Simon J Teague
Journal:  Nat Rev Drug Discov       Date:  2003-07       Impact factor: 84.694

4.  A systematic analysis of the effect of small-molecule binding on protein flexibility of the ligand-binding sites.

Authors:  Chao-Yie Yang; Renxiao Wang; Shaomeng Wang
Journal:  J Med Chem       Date:  2005-09-08       Impact factor: 7.446

Review 5.  Recent applications of protein crystallography and structure-guided drug design.

Authors:  Shawn P Williams; Lee F Kuyper; Kenneth H Pearce
Journal:  Curr Opin Chem Biol       Date:  2005-08       Impact factor: 8.822

6.  Accessing protein conformational ensembles using room-temperature X-ray crystallography.

Authors:  James S Fraser; Henry van den Bedem; Avi J Samelson; P Therese Lang; James M Holton; Nathaniel Echols; Tom Alber
Journal:  Proc Natl Acad Sci U S A       Date:  2011-09-14       Impact factor: 11.205

7.  Agonist-bound adenosine A2A receptor structures reveal common features of GPCR activation.

Authors:  Guillaume Lebon; Tony Warne; Patricia C Edwards; Kirstie Bennett; Christopher J Langmead; Andrew G W Leslie; Christopher G Tate
Journal:  Nature       Date:  2011-05-18       Impact factor: 49.962

8.  Ligand discovery from a dopamine D3 receptor homology model and crystal structure.

Authors:  Jens Carlsson; Ryan G Coleman; Vincent Setola; John J Irwin; Hao Fan; Avner Schlessinger; Andrej Sali; Bryan L Roth; Brian K Shoichet
Journal:  Nat Chem Biol       Date:  2011-09-18       Impact factor: 15.040

9.  Ligand-specific regulation of the extracellular surface of a G-protein-coupled receptor.

Authors:  Michael P Bokoch; Yaozhong Zou; Søren G F Rasmussen; Corey W Liu; Rie Nygaard; Daniel M Rosenbaum; Juan José Fung; Hee-Jung Choi; Foon Sun Thian; Tong Sun Kobilka; Joseph D Puglisi; William I Weis; Leonardo Pardo; R Scott Prosser; Luciano Mueller; Brian K Kobilka
Journal:  Nature       Date:  2010-01-07       Impact factor: 49.962

Review 10.  Limitations and lessons in the use of X-ray structural information in drug design.

Authors:  Andrew M Davis; Stephen A St-Gallay; Gerard J Kleywegt
Journal:  Drug Discov Today       Date:  2008-08-27       Impact factor: 7.851
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  1 in total

1.  Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer's disease.

Authors:  Nobendu Mukerjee; Anubhab Das; Rahul D Jawarkar; Swastika Maitra; Padmashree Das; Melvin A Castrosanto; Soumyadip Paul; Abdul Samad; Magdi E A Zaki; Sami A Al-Hussain; Vijay H Masand; Mohammad Mehedi Hasan; Syed Nasir Abbas Bukhari; Asma Perveen; Badrah S Alghamdi; Athanasios Alexiou; Mohammad Amjad Kamal; Abhijit Dey; Sumira Malik; Ravindra L Bakal; Adel Mohammad Abuzenadah; Arabinda Ghosh; Ghulam Md Ashraf
Journal:  Front Aging Neurosci       Date:  2022-08-22       Impact factor: 5.702
  1 in total

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