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Crystal structures of novel allosteric peptide inhibitors of HIV integrase identify new interactions at the LEDGF binding site.

Rhodes DI, Peat TS, Vandegraaff N, Jeevarajah D, Newman J, Martyn J, Coates JA, Ede NJ, Rea P, Deadman JJ
Chembiochem 12 2311-5 (2011)
Related entries: 3av9, 3ava, 3avb, 3avc, 3avf, 3avg, 3avh, 3avi, 3avk, 3avl, 3avm, 3avn

Cited: 19 times
EuropePMC logo PMID: 21850718

Abstract

An optimised method of solution cyclisation gave us access to a series of peptides including SLKIDNLD (2). We investigated the crystallographic complexes of the HIV integrase (HIV-IN) catalytic core domain with 13 of the peptides and identified multiple interactions at the binding site, including hydrogen bonds with residues Thr125 and Gln95, that have not previously been described as being accessible within the binding site. We show that the peptides inhibit the interaction of lens epithelium-derived growth factor (LEDGF) with HIV-IN in a proximity AlphaScreen assay and in an assay for the LEDGF enhancement of HIV-IN strand transfer. The interactions identified represent a potential framework for the development of new HIV-IN inhibitors.

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  1. Docking Flexible Cyclic Peptides with AutoDock CrankPep. Zhang Y, Sanner MF. J Chem Theory Comput 15 5161-5168 (2019)
  2. Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes. Kilburg D, Gallicchio E. Front Mol Biosci 5 22 (2018)


Reviews citing this publication (7)

  1. The LEDGF/p75 integrase interaction, a novel target for anti-HIV therapy. Christ F, Debyser Z. Virology 435 102-109 (2013)
  2. LEDGINs, non-catalytic site inhibitors of HIV-1 integrase: a patent review (2006 - 2014). Demeulemeester J, Chaltin P, Marchand A, De Maeyer M, Debyser Z, Christ F. Expert Opin Ther Pat 24 609-632 (2014)
  3. HIV integrase inhibitors: 20-year landmark and challenges. Métifiot M, Marchand C, Pommier Y. Adv Pharmacol 67 75-105 (2013)
  4. HIV-1 integrase multimerization as a therapeutic target. Feng L, Larue RC, Slaughter A, Kessl JJ, Kvaratskhelia M. Curr Top Microbiol Immunol 389 93-119 (2015)
  5. Development of peptide inhibitors of HIV transmission. Shi S, Nguyen PK, Cabral HJ, Diez-Barroso R, Derry PJ, Kanahara SM, Kumar VA. Bioact Mater 1 109-121 (2016)
  6. Anti-HIV drug development through computational methods. Gu WG, Zhang X, Yuan JF. AAPS J 16 674-680 (2014)
  7. Virtual-screening targeting Human Immunodeficiency Virus type 1 integrase-lens epithelium-derived growth factor/p75 interaction for drug development. Gu WG, Liu BN, Yuan JF. J Drug Target 23 134-139 (2015)

Articles citing this publication (10)

  1. Inhibiting the HIV integration process: past, present, and the future. Di Santo R. J Med Chem 57 539-566 (2014)
  2. Small molecule inhibitors of the LEDGF site of human immunodeficiency virus integrase identified by fragment screening and structure based design. Peat TS, Rhodes DI, Vandegraaff N, Le G, Smith JA, Clark LJ, Jones ED, Coates JA, Thienthong N, Newman J, Dolezal O, Mulder R, Ryan JH, Savage GP, Francis CL, Deadman JJ. PLoS One 7 e40147 (2012)
  3. Basic quinolinonyl diketo acid derivatives as inhibitors of HIV integrase and their activity against RNase H function of reverse transcriptase. Costi R, Métifiot M, Chung S, Cuzzucoli Crucitti G, Maddali K, Pescatori L, Messore A, Madia VN, Pupo G, Scipione L, Tortorella S, Di Leva FS, Cosconati S, Marinelli L, Novellino E, Le Grice SF, Corona A, Pommier Y, Marchand C, Di Santo R. J Med Chem 57 3223-3234 (2014)
  4. Interrogating HIV integrase for compounds that bind--a SAMPL challenge. Peat TS, Dolezal O, Newman J, Mobley D, Deadman JJ. J Comput Aided Mol Des 28 347-362 (2014)
  5. Cyclic Hexapeptide Mimics of the LEDGF Integrase Recognition Loop in Complex with HIV-1 Integrase. Northfield SE, Wielens J, Headey SJ, Williams-Noonan BJ, Mulcair M, Scanlon MJ, Scanlon MJ, Parker MW, Thompson PE, Chalmers DK. ChemMedChem 13 1555-1565 (2018)
  6. The discovery of allyltyrosine based tripeptides as selective inhibitors of the HIV-1 integrase strand-transfer reaction. Dalton N, Gordon CP, Boyle TP, Vandegraaf N, Deadman J, Rhodes DI, Coates JA, Pyne SG, Keller PA, Bremner JB. Org Biomol Chem 14 6010-6023 (2016)
  7. Free Energy-Based Computational Methods for the Study of Protein-Peptide Binding Equilibria. Gallicchio E. Methods Mol Biol 2405 303-334 (2022)
  8. Pyrazolo[1,5-a]pyrimidine-based macrocycles as novel HIV-1 inhibitors: a patent evaluation of WO2015123182. Sun L, Gao P, Zhan P, Liu X. Expert Opin Ther Pat 26 979-986 (2016)
  9. AAp-MSMD: Amino Acid Preference Mapping on Protein-Protein Interaction Surfaces Using Mixed-Solvent Molecular Dynamics. Kudo G, Yanagisawa K, Yoshino R, Hirokawa T. J Chem Inf Model 63 7768-7777 (2023)
  10. HighFold: accurately predicting structures of cyclic peptides and complexes with head-to-tail and disulfide bridge constraints. Zhang C, Zhang C, Shang T, Zhu N, Wu X, Duan H. Brief Bioinform 25 bbae215 (2024)


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