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High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form.

Luo S, Xu K, Xiang S, Chen J, Chen C, Guo C, Tong Y, Tong L
Acta Crystallogr F Struct Biol Commun 74 717-724 (2018)
Related entries: 6e40, 6e42, 6e43, 6e44, 6e45, 6e46

Cited: 17 times
EuropePMC logo PMID: 30387777

Abstract

Human indoleamine 2,3-dioxygenase 1 (IDO1) is a heme-dependent enzyme with important roles in many cellular processes and is a potential target for drug discovery against cancer and other diseases. Crystal structures of IDO1 in complex with various inhibitors have been reported. Many of these crystals belong to the same crystal form and most of the reported structures have resolutions in the range 3.2-2.3 Å. Here, three new crystal forms of human IDO1 obtained by introducing a surface mutation, K116A/K117A, distant from the active site are reported. One of these crystal forms diffracted to 1.5 Å resolution and can be readily used for soaking experiments to determine high-resolution structures of IDO1 in complex with the substrate tryptophan or inhibitors that coordinate the heme. In addition, this mutant was used to produce crystals of a complex with an inhibitor that targets the apo form of the enzyme under the same conditions; the structure of this complex was determined at 1.7 Å resolution. Overall, this mutant represents a robust platform for determining the structures of inhibitor and substrate complexes of IDO1 at high resolution.

Articles - 6e41 mentioned but not cited (2)

  1. High-resolution structures of inhibitor complexes of human indoleamine 2,3-dioxygenase 1 in a new crystal form. Luo S, Xu K, Xiang S, Chen J, Chen C, Guo C, Tong Y, Tong L. Acta Crystallogr F Struct Biol Commun 74 717-724 (2018)
  2. Structure-based optimization of type III indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. Röhrig UF, Majjigapu SR, Vogel P, Reynaud A, Pojer F, Dilek N, Reichenbach P, Ascenção K, Irving M, Coukos G, Michielin O, Zoete V. J Enzyme Inhib Med Chem 37 1773-1811 (2022)


Reviews citing this publication (4)

  1. Indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors in clinical trials for cancer immunotherapy. Tang K, Wu YH, Song Y, Yu B. J Hematol Oncol 14 68 (2021)
  2. Indoleamine 2,3-dioxygenase 1 (IDO1): an up-to-date overview of an eclectic immunoregulatory enzyme. Pallotta MT, Rossini S, Suvieri C, Coletti A, Orabona C, Macchiarulo A, Volpi C, Grohmann U. FEBS J 289 6099-6118 (2022)
  3. Systemic tryptophan homeostasis. Klaessens S, Stroobant V, De Plaen E, Van den Eynde BJ. Front Mol Biosci 9 897929 (2022)
  4. One Key and Multiple Locks: Substrate Binding in Structures of Tryptophan Dioxygenases and Hydroxylases. Mammoli A, Riccio A, Bianconi E, Coletti A, Camaioni E, Macchiarulo A. ChemMedChem 16 2732-2743 (2021)

Articles citing this publication (11)

  1. Inhibitory effects of flavonoids isolated from Sophora flavescens on indoleamine 2,3-dioxygenase 1 activity. Kwon M, Ko SK, Jang M, Kim GH, Ryoo IJ, Son S, Ryu HW, Oh SR, Lee WK, Kim BY, Jang JH, Ahn JS. J Enzyme Inhib Med Chem 34 1481-1488 (2019)
  2. Strategic Incorporation of Polarity in Heme-Displacing Inhibitors of Indoleamine-2,3-dioxygenase-1 (IDO1). White C, McGowan MA, Zhou H, Sciammetta N, Fradera X, Lim J, Joshi EM, Andrews C, Nickbarg EB, Cowley P, Trewick S, Augustin M, von Köenig K, Lesburg CA, Otte K, Knemeyer I, Woo H, Yu W, Cheng M, Spacciapoli P, Geda P, Song X, Smotrov N, Curran P, Heo MR, Abeywickrema P, Miller JR, Bennett DJ, Han Y. ACS Med Chem Lett 11 550-557 (2020)
  3. Discovery and Characterisation of Dual Inhibitors of Tryptophan 2,3-Dioxygenase (TDO2) and Indoleamine 2,3-Dioxygenase 1 (IDO1) Using Virtual Screening. Sari S, Tomek P, Leung E, Reynisson J. Molecules 24 E4346 (2019)
  4. A new regime of heme-dependent aromatic oxygenase superfamily. Shin I, Wang Y, Liu A. Proc Natl Acad Sci U S A 118 e2106561118 (2021)
  5. Critical Assessment of a Structure-Based Screening Campaign for IDO1 Inhibitors: Tips and Pitfalls. Mammoli A, Bianconi E, Ruta L, Riccio A, Bigiotti C, Souma M, Carotti A, Rossini S, Suvieri C, Pallotta MT, Grohmann U, Camaioni E, Macchiarulo A. Int J Mol Sci 23 3981 (2022)
  6. Exploration of good and bad structural fingerprints for inhibition of indoleamine-2,3-dioxygenase enzyme in cancer immunotherapy using Monte Carlo optimization and Bayesian classification QSAR modeling. Jain S, Bhardwaj B, Amin SA, Adhikari N, Jha T, Gayen S. J Biomol Struct Dyn 38 1683-1696 (2020)
  7. In Vitro and In Silico Investigation of BCI Anticancer Properties and Its Potential for Chemotherapy-Combined Treatments. Marciniak B, Kciuk M, Mujwar S, Sundaraj R, Bukowski K, Gruszka R. Cancers (Basel) 15 4442 (2023)
  8. Temporary Intermediates of L-Trp Along the Reaction Pathway of Human Indoleamine 2,3-Dioxygenase 1 and Identification of an Exo Site. Mirgaux M, Leherte L, Wouters J. Int J Tryptophan Res 14 11786469211052964 (2021)
  9. Discovery of Hydroxyamidine Derivatives as Highly Potent, Selective Indoleamine-2,3-dioxygenase 1 Inhibitors. Jin F, Hu Q, Fei H, Lv H, Wang S, Gui B, Zhang J, Tu W, Zhang Y, Zhang L, Wan H, Zhang L, Hu B, Yang F, Bai C, He F, Zhang L, Tao W. ACS Med Chem Lett 12 195-201 (2021)
  10. X-ray Emission Spectroscopy of Single Protein Crystals Yields Insights into Heme Enzyme Intermediates. Emamian S, Ireland KA, Purohit V, McWhorter KL, Maximova O, Allen W, Jensen S, Casa DM, Pushkar Y, Davis KM. J Phys Chem Lett 14 41-48 (2023)
  11. Expression, purification, and kinetic characterization of the human strep-IDO1. Saimi D, Wang Z, Zhu Q, Lv J. Transl Cancer Res 11 993-1004 (2022)


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