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Structural analysis of ibuprofen binding to human adipocyte fatty-acid binding protein (FABP4).

González JM, Fisher SZ
Acta Crystallogr F Struct Biol Commun 71 163-70 (2015)
Related entries: 3p6c, 3p6d, 3p6e, 3p6f, 3p6g, 3p6h

Cited: 17 times
EuropePMC logo PMID: 25664790

Abstract

Inhibition of human adipocyte fatty-acid binding protein (FABP4) has been proposed as a treatment for type 2 diabetes, fatty liver disease and atherosclerosis. However, FABP4 displays a naturally low selectivity towards hydrophobic ligands, leading to the possibility of side effects arising from cross-inhibition of other FABP isoforms. In a search for structural determinants of ligand-binding selectivity, the binding of FABP4 towards a group of small molecules structurally related to the nonsteroidal anti-inflammatory drug ibuprofen was analyzed through X-ray crystallography. Several specific hydrophobic interactions are shown to enhance the binding affinities of these compounds, whereas an aromatic edge-to-face interaction is proposed to determine the conformation of bound ligands, highlighting the importance of aromatic interactions in hydrophobic environments.

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  5. Blind prediction of protein B-factor and flexibility. Bramer D, Wei GW. J Chem Phys 149 134107 (2018)
  6. Structural analysis of ibuprofen binding to human adipocyte fatty-acid binding protein (FABP4). González JM, Fisher SZ. Acta Crystallogr F Struct Biol Commun 71 163-170 (2015)
  7. Identification of B Cell Epitopes of Blo t 13 Allergen and Cross-Reactivity with Human Adipocytes and Heart Fatty Acid Binding Proteins. Múnera M, Martínez D, Labrada A, Caraballo L, Puerta L. Int J Mol Sci 20 E6107 (2019)
  8. Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis. Tagami U, Takahashi K, Igarashi S, Ejima C, Yoshida T, Takeshita S, Miyanaga W, Sugiki M, Tokumasu M, Hatanaka T, Kashiwagi T, Ishikawa K, Miyano H, Mizukoshi T. ACS Med Chem Lett 7 435-439 (2016)
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  11. Identification of a non-classical three-dimensional nuclear localization signal in the intestinal fatty acid binding protein. Suárez M, Canclini L, Esteves A. PLoS One 15 e0242312 (2020)
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Reviews citing this publication (1)

  1. Impact of Intracellular Lipid Binding Proteins on Endogenous and Xenobiotic Ligand Metabolism and Disposition. Yabut KCB, Isoherranen N. Drug Metab Dispos 51 700-717 (2023)

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  3. The anti-inflammatory agent bindarit acts as a modulator of fatty acid-binding protein 4 in human monocytic cells. Oddi S, Scipioni L, Totaro A, Angelucci C, Dufrusine B, Sabatucci A, Tortolani D, Coletta I, Alisi MA, Polenzani L, Assfalg M, Caltagirone C, Dainese E, Maccarrone M. Sci Rep 9 15155 (2019)
  4. PETRA: Drug Engineering via Rigidity Analysis. Herr S, Myers-Dean J, Read H, Jagodzinski F. Molecules 25 E1304 (2020)


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