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Crystal structures of interleukin-2 tyrosine kinase and their implications for the design of selective inhibitors.

Brown K, Long JM, Vial SC, Dedi N, Dunster NJ, Renwick SB, Tanner AJ, Frantz JD, Fleming MA, Cheetham GM
J Biol Chem 279 18727-32 (2004)
Related entries: 1sm2, 1snx

Cited: 45 times
EuropePMC logo PMID: 14766749

Abstract

Interleukin-2 tyrosine kinase, Itk, is an important member of the Tec family of non-receptor tyrosine kinases that play a central role in signaling through antigen receptors such as the T-cell receptor, B-cell receptor, and Fcepsilon. Selective inhibition of Itk may be an important way of modulating many diseases involving heightened or inappropriate activation of the immune system. In addition to an unliganded nonphophorylated Itk catalytic kinase domain, we determined the crystal structures of the phosphorylated and nonphosphorylated kinase domain bound to staurosporine, a potent broad-spectrum kinase inhibitor. These structures are useful for the design of novel, highly potent and selective Itk inhibitors and provide insight into the influence of inhibitor binding and phosphorylation on the conformation of Itk.

Articles - 1snu mentioned but not cited (7)

  1. Structures of human Bruton's tyrosine kinase in active and inactive conformations suggest a mechanism of activation for TEC family kinases. Marcotte DJ, Liu YT, Arduini RM, Hession CA, Miatkowski K, Wildes CP, Cullen PF, Hong V, Hopkins BT, Mertsching E, Jenkins TJ, Romanowski MJ, Baker DP, Silvian LF. Protein Sci 19 429-439 (2010)
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  4. Substrate recognition of PLCγ1 via a specific docking surface on Itk. Xie Q, Joseph RE, Fulton DB, Andreotti AH. J Mol Biol 425 683-696 (2013)
  5. Identification of Druggable Kinase Target Conformations Using Markov Model Metastable States Analysis of apo-Abl. Paul F, Meng Y, Roux B. J Chem Theory Comput 16 1896-1912 (2020)
  6. Research Support, N.I.H., Intramural Magnesium Restores Activity to Peripheral Blood Cells in a Patient With Functionally Impaired Interleukin-2-Inducible T Cell Kinase. Howe MK, Dowdell K, Roy A, Niemela JE, Wilson W, McElwee JJ, Hughes JD, Cohen JI. Front Immunol 10 2000 (2019)
  7. An aggregate analysis of many predicted structures to reduce errors in protein structure comparison caused by conformational flexibility. Godshall BG, Tang Y, Yang W, Chen BY. BMC Struct Biol 13 Suppl 1 S10 (2013)


Reviews citing this publication (10)

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  2. The Src, Syk, and Tec family kinases: distinct types of molecular switches. Bradshaw JM. Cell Signal 22 1175-1184 (2010)
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  5. Role of the IL-2 inducible tyrosine kinase ITK and its inhibitors in disease pathogenesis. Lechner KS, Neurath MF, Weigmann B. J Mol Med (Berl) 98 1385-1395 (2020)
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  10. TCR Pathway Mutations in Mature T Cell Lymphomas. Zhang Y, Cheng K, Choi J. J Immunol 211 1450-1458 (2023)

Articles citing this publication (28)

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  2. Crystal structures of IRAK-4 kinase in complex with inhibitors: a serine/threonine kinase with tyrosine as a gatekeeper. Wang Z, Liu J, Sudom A, Ayres M, Li S, Wesche H, Powers JP, Walker NP. Structure 14 1835-1844 (2006)
  3. Loss-of-function mutations within the IL-2 inducible kinase ITK in patients with EBV-associated lymphoproliferative diseases. Linka RM, Risse SL, Bienemann K, Werner M, Linka Y, Krux F, Synaeve C, Deenen R, Ginzel S, Dvorsky R, Gombert M, Halenius A, Hartig R, Helminen M, Fischer A, Stepensky P, Vettenranta K, Köhrer K, Ahmadian MR, Laws HJ, Fleckenstein B, Jumaa H, Latour S, Schraven B, Borkhardt A. Leukemia 26 963-971 (2012)
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  6. Dynamic Allostery Mediated by a Conserved Tryptophan in the Tec Family Kinases. Chopra N, Wales TE, Joseph RE, Boyken SE, Engen JR, Jernigan RL, Andreotti AH. PLoS Comput Biol 12 e1004826 (2016)
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  8. Inhibition of the IL-2-inducible tyrosine kinase (Itk) activity: a new concept for the therapy of inflammatory skin diseases. von Bonin A, Rausch A, Mengel A, Hitchcock M, Krüger M, von Ahsen O, Merz C, Röse L, Stock C, Martin SF, Leder G, Döcke WD, Asadullah K, Zügel U. Exp Dermatol 20 41-47 (2011)
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  10. Characterization of a novel interaction between transcription factor TFII-I and the inducible tyrosine kinase in T cells. Sacristán C, Schattgen SA, Berg LJ, Bunnell SC, Roy AL, Rosenstein Y. Eur J Immunol 39 2584-2595 (2009)
  11. Molecular characteristics of CTA056, a novel interleukin-2-inducible T-cell kinase inhibitor that selectively targets malignant T cells and modulates oncomirs. Guo W, Liu R, Ono Y, Ma AH, Martinez A, Sanchez E, Wang Y, Huang W, Mazloom A, Li J, Ning J, Maverakis E, Lam KS, Kung HJ. Mol Pharmacol 82 938-947 (2012)
  12. Itk: the rheostat of the T cell response. Grasis JA, Tsoukas CD. J Signal Transduct 2011 297868 (2011)
  13. X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase. McLean LR, Zhang Y, Zaidi N, Bi X, Wang R, Dharanipragada R, Jurcak JG, Gillespy TA, Zhao Z, Musick KY, Choi YM, Barrague M, Peppard J, Smicker M, Duguid M, Parkar A, Fordham J, Kominos D. Bioorg Med Chem Lett 22 3296-3300 (2012)
  14. Structure-functional prediction and analysis of cancer mutation effects in protein kinases. Dixit A, Verkhivker GM. Comput Math Methods Med 2014 653487 (2014)
  15. X-ray crystal structure of bone marrow kinase in the x chromosome: a Tec family kinase. Muckelbauer J, Sack JS, Ahmed N, Burke J, Chang CY, Gao M, Tino J, Xie D, Tebben AJ. Chem Biol Drug Des 78 739-748 (2011)
  16. Disrupting the intermolecular self-association of Itk enhances T cell signaling. Min L, Wu W, Joseph RE, Fulton DB, Berg L, Andreotti AH. J Immunol 184 4228-4235 (2010)
  17. Controlling the activity of the Tec kinase Itk by mutation of the phenylalanine gatekeeper residue. Joseph RE, Andreotti AH. Biochemistry 50 221-229 (2011)
  18. Acoustic matrix microseeding: improving protein crystal growth with minimal chemical bias. Villaseñor AG, Wong A, Shao A, Garg A, Kuglstatter A, Harris SF. Acta Crystallogr D Biol Crystallogr 66 568-576 (2010)
  19. Selectively targeting an inactive conformation of interleukin-2-inducible T-cell kinase by allosteric inhibitors. Han S, Czerwinski RM, Caspers NL, Limburg DC, Ding W, Wang H, Ohren JF, Rajamohan F, McLellan TJ, Unwalla R, Choi C, Parikh MD, Seth N, Edmonds J, Phillips C, Shakya S, Li X, Spaulding V, Hughes S, Cook A, Robinson C, Mathias JP, Navratilova I, Medley QG, Anderson DR, Kurumbail RG, Aulabaugh A. Biochem J 460 211-222 (2014)
  20. A Role for Hydration in Interleukin-2 Inducible T Cell Kinase (Itk) Selectivity. Knegtel RM, Robinson DD. Mol Inform 30 950-959 (2011)
  21. Design of a Novel and Selective IRAK4 Inhibitor Using Topological Water Network Analysis and Molecular Modeling Approaches. Lee MH, Balupuri A, Jung YR, Choi S, Lee A, Cho YS, Kang NS. Molecules 23 E3136 (2018)
  22. Structure-based design and synthesis of potent benzothiazole inhibitors of interleukin-2 inducible T cell kinase (ITK). MacKinnon CH, Lau K, Burch JD, Chen Y, Dines J, Ding X, Eigenbrot C, Heifetz A, Jaochico A, Johnson A, Kraemer J, Kruger S, Krülle TM, Liimatta M, Ly J, Maghames R, Montalbetti CA, Ortwine DF, Pérez-Fuertes Y, Shia S, Stein DB, Trani G, Vaidya DG, Wang X, Bromidge SM, Wu LC, Pei Z. Bioorg Med Chem Lett 23 6331-6335 (2013)
  23. Targeting Interleukin-2-Inducible T-cell Kinase (ITK) in T-Cell Related Diseases. Zhong Y, Johnson AJ, Byrd JC, Dubovsky JA. Postdoc J 2 1-11 (2014)
  24. A three-dimensional pharmacophore modelling of ITK inhibitors and virtual screening for novel inhibitors. Bagga V, Silakari O, Ghorela VS, Bahia MS, Rambabu G, Sarma J. SAR QSAR Environ Res 22 171-190 (2011)
  25. Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches. Meganathan C, Sakkiah S, Lee Y, Narayanan JV, Lee KW. J Mol Model 19 715-726 (2013)
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