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HIV-1 protease mutations and inhibitor modifications monitored on a series of complexes. Structural basis for the effect of the A71V mutation on the active site.

Skalova T, Dohnalek J, Duskova J, Petrokova H, Hradílek M, Soucek M, Konvalinka J, Hasek J
J Med Chem 49 5777-84 (2006)
Cited: 13 times
EuropePMC logo PMID: 16970402

Abstract

Two new X-ray structures of an HIV-1 protease mutant (A71V, V82T, I84V) in complex with inhibitors SE and SQ, pseudotetrapeptide inhibitors with an acyclic S-hydroxyethylamine isostere, were determined. Comparison of eight structures exploring the binding of four similar inhibitors--SE, SQ (S-hydroxyethylamine isostere), OE (ethyleneamine), and QF34 (hydroxyethylene)--to wild-type and A71V/V82T/I84V HIV-1 protease elucidates the principles of altered interaction with changing conditions. The A71V mutation, which is distant from the active site, causes changes in the structure of the enzyme detectable by the means of X-ray structure analysis, and a route of propagation of the effect toward the active site is proposed.

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Articles citing this publication (12)

  1. Molecular Basis for Drug Resistance in HIV-1 Protease. Ali A, Bandaranayake RM, Cai Y, King NM, Kolli M, Mittal S, Murzycki JF, Nalam MNL, Nalivaika EA, Özen A, Prabu-Jeyabalan MM, Thayer K, Schiffer CA. Viruses 2 2509-2535 (2010)
  2. Computational characterization of structural role of the non-active site mutation M36I of human immunodeficiency virus type 1 protease. Ode H, Matsuyama S, Hata M, Neya S, Kakizawa J, Sugiura W, Hoshino T. J Mol Biol 370 598-607 (2007)
  3. Interaction of I50V mutant and I50L/A71V double mutant HIV-protease with inhibitor TMC114 (darunavir): molecular dynamics simulation and binding free energy studies. Meher BR, Wang Y. J Phys Chem B 116 1884-1900 (2012)
  4. Structural Studies of a Rationally Selected Multi-Drug Resistant HIV-1 Protease Reveal Synergistic Effect of Distal Mutations on Flap Dynamics. Agniswamy J, Louis JM, Roche J, Harrison RW, Weber IT. PLoS One 11 e0168616 (2016)
  5. Mechanism of Darunavir (DRV)'s High Genetic Barrier to HIV-1 Resistance: A Key V32I Substitution in Protease Rarely Occurs, but Once It Occurs, It Predisposes HIV-1 To Develop DRV Resistance. Aoki M, Das D, Hayashi H, Aoki-Ogata H, Takamatsu Y, Ghosh AK, Mitsuya H. mBio 9 e02425-17 (2018)
  6. Elucidating the Interdependence of Drug Resistance from Combinations of Mutations. Ragland DA, Whitfield TW, Lee SK, Swanstrom R, Zeldovich KB, Kurt-Yilmaz N, Schiffer CA. J Chem Theory Comput 13 5671-5682 (2017)
  7. Integrated Activity and Genetic Profiling of Secreted Peptidases in Cryptococcus neoformans Reveals an Aspartyl Peptidase Required for Low pH Survival and Virulence. Clarke SC, Dumesic PA, Homer CM, O'Donoghue AJ, La Greca F, Pallova L, Majer P, Madhani HD, Craik CS. PLoS Pathog 12 e1006051 (2016)
  8. Structural studies on molecular mechanisms of Nelfinavir resistance caused by non-active site mutation V77I in HIV-1 protease. Gupta A, Jamal S, Goyal S, Jain R, Wahi D, Grover A. BMC Bioinformatics 16 Suppl 19 S10 (2015)
  9. Resolution of discordant HIV-1 protease resistance rankings using molecular dynamics simulations. Wright DW, Coveney PV. J Chem Inf Model 51 2636-2649 (2011)
  10. HIV-1 protease function and structure studies with the simplicial neighborhood analysis of protein packing method. Zhang S, Kaplan AH, Tropsha A. Proteins 73 742-753 (2008)
  11. Letter New active HIV-1 protease inhibitors derived from 3-hexanol: conformation study of the free inhibitors in crystalline state and in complex with the enzyme. Ziółkowska NE, Bujacz A, Randad RS, Erickson JW, Skálová T, Hašek J, Bujacz G. Chem Biol Drug Des 79 798-809 (2012)
  12. GRL-142 binds to and impairs HIV-1 integrase nuclear localization signal and potently suppresses highly INSTI-resistant HIV-1 variants. Aoki M, Aoki-Ogata H, Bulut H, Hayashi H, Takamune N, Kishimoto N, Tanaka H, Higashi-Kuwata N, Hattori SI, Das D, Venkateswara Rao K, Iwama K, Davis DA, Hasegawa K, Murayama K, Yarchoan R, Ghosh AK, Pau AK, Machida S, Misumi S, Mitsuya H. Sci Adv 9 eadg2955 (2023)


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