Literature DB >> 23772563

Joint X-ray/neutron crystallographic study of HIV-1 protease with clinical inhibitor amprenavir: insights for drug design.

Irene T Weber1, Mary Jo Waltman, Marat Mustyakimov, Matthew P Blakeley, David A Keen, Arun K Ghosh, Paul Langan, Andrey Y Kovalevsky.   

Abstract

HIV-1 protease is an important target for the development of antiviral inhibitors to treat AIDS. A room-temperature joint X-ray/neutron structure of the protease in complex with clinical drug amprenavir has been determined at 2.0 Å resolution. The structure provides direct determination of hydrogen atom positions in the enzyme active site. Analysis of the enzyme-drug interactions suggests that some hydrogen bonds may be weaker than deduced from the non-hydrogen interatomic distances. This information may be valuable for the design of improved protease inhibitors.

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Year:  2013        PMID： 23772563      PMCID： PMC3815997          DOI： 10.1021/jm400684f

Source DB:  PubMed          Journal:  J Med Chem        ISSN： 0022-2623            Impact factor:   7.446


  34 in total

Review 1.  "Strong" hydrogen bonds in chemistry and biology.

Authors:  C L Perrin; J B Nielson
Journal:  Annu Rev Phys Chem       Date:  1997       Impact factor: 12.703

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Authors:  Matthew P Blakeley; Federico Ruiz; Raul Cachau; Isabelle Hazemann; Flora Meilleur; Andre Mitschler; Stephan Ginell; Pavel Afonine; Oscar N Ventura; Alexandra Cousido-Siah; Michael Haertlein; Andrzej Joachimiak; Dean Myles; Alberto Podjarny
Journal:  Proc Natl Acad Sci U S A       Date:  2008-02-04       Impact factor: 11.205

3.  Potent new antiviral compound shows similar inhibition and structural interactions with drug resistant mutants and wild type HIV-1 protease.

Authors:  Yuan-Fang Wang; Yunfeng Tie; Peter I Boross; Jozsef Tozser; Arun K Ghosh; Robert W Harrison; Irene T Weber
Journal:  J Med Chem       Date:  2007-08-16       Impact factor: 7.446

4.  Ionization states of the catalytic residues in HIV-1 protease.

Authors:  R Smith; I M Brereton; R Y Chai; S B Kent
Journal:  Nat Struct Biol       Date:  1996-11

5.  Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.

Authors:  Hongmei Zhang; Yuan-Fang Wang; Chen-Hsiang Shen; Johnson Agniswamy; Kalapala Venkateswara Rao; Chun-Xiao Xu; Arun K Ghosh; Robert W Harrison; Irene T Weber
Journal:  J Med Chem       Date:  2013-01-23       Impact factor: 7.446

6.  Structure-based design of novel HIV-1 protease inhibitors to combat drug resistance.

Authors:  Arun K Ghosh; Perali Ramu Sridhar; Sofiya Leshchenko; Azhar K Hussain; Jianfeng Li; Andrey Yu Kovalevsky; D Eric Walters; Joseph E Wedekind; Valerie Grum-Tokars; Debananda Das; Yasuhiro Koh; Kenji Maeda; Hiroyuki Gatanaga; Irene T Weber; Hiroaki Mitsuya
Journal:  J Med Chem       Date:  2006-08-24       Impact factor: 7.446

7.  Solution NMR evidence that the HIV-1 protease catalytic aspartyl groups have different ionization states in the complex formed with the asymmetric drug KNI-272.

Authors:  Y X Wang; D I Freedberg; T Yamazaki; P T Wingfield; S J Stahl; J D Kaufman; Y Kiso; D A Torchia
Journal:  Biochemistry       Date:  1996-08-06       Impact factor: 3.162

8.  Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.

Authors:  Julian C-H Chen; B Leif Hanson; S Zoë Fisher; Paul Langan; Andrey Y Kovalevsky
Journal:  Proc Natl Acad Sci U S A       Date:  2012-09-04       Impact factor: 11.205

9.  HIV-1 Protease: Structural Perspectives on Drug Resistance.

Authors:  Irene T Weber; Johnson Agniswamy
Journal:  Viruses       Date:  2009-12-03       Impact factor: 5.048

10.  Generalized X-ray and neutron crystallographic analysis: more accurate and complete structures for biological macromolecules.

Authors:  Paul D Adams; Marat Mustyakimov; Pavel V Afonine; Paul Langan
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-05-15
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  21 in total

1.  Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase.

Authors:  Oksana Gerlits; Xiaotian Kong; Xiaolin Cheng; Troy Wymore; Donald K Blumenthal; Palmer Taylor; Zoran Radić; Andrey Kovalevsky
Journal:  J Biol Chem       Date:  2019-05-28       Impact factor: 5.157

2.  Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K.

Authors:  Oksana Gerlits; David A Keen; Matthew P Blakeley; John M Louis; Irene T Weber; Andrey Kovalevsky
Journal:  J Med Chem       Date:  2017-02-28       Impact factor: 7.446

3.  Large-volume protein crystal growth for neutron macromolecular crystallography.

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Journal:  Acta Crystallogr F Struct Biol Commun       Date:  2015-03-30       Impact factor: 1.056

Review 4.  Anti-HIV drug development through computational methods.

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5.  Neutron Crystallography Detects Differences in Protein Dynamics: Structure of the PKG II Cyclic Nucleotide Binding Domain in Complex with an Activator.

Authors:  Oksana Gerlits; James C Campbell; Matthew P Blakeley; Choel Kim; Andrey Kovalevsky
Journal:  Biochemistry       Date:  2018-03-13       Impact factor: 3.162

6.  Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor.

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7.  Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site.

Authors:  Oksana Gerlits; Troy Wymore; Amit Das; Chen-Hsiang Shen; Jerry M Parks; Jeremy C Smith; Kevin L Weiss; David A Keen; Matthew P Blakeley; John M Louis; Paul Langan; Irene T Weber; Andrey Kovalevsky
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Review 8.  On the Case of the Misplaced Hydrogens.

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Review 9.  Sub-atomic resolution X-ray crystallography and neutron crystallography: promise, challenges and potential.

Authors:  Matthew P Blakeley; Samar S Hasnain; Svetlana V Antonyuk
Journal:  IUCrJ       Date:  2015-06-30       Impact factor: 4.769

10.  Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein.

Authors:  Melina Haupt; Matthew P Blakeley; Stuart J Fisher; Sax A Mason; Jon B Cooper; Edward P Mitchell; V Trevor Forsyth
Journal:  IUCrJ       Date:  2014-10-21       Impact factor: 4.769
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