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Structural and Computational Insights into Transketolase-like 1 (TKTL-1): Distinction from TKT and Implications for

Ahmad Junaid1, Caleb J Nwaogwugwu1, Sameh H Abdelwahed1

  • 1Department of Chemistry, Prairie View A&M University, Prairie View, TX 77446, USA.

Molecules (Basel, Switzerland)
|October 16, 2025
PubMed

Insights

Transketolase-like protein 1 (TKTL-1) is crucial in cancer metabolism but poorly understood. This study models TKTL-1, revealing structural differences from TKT and identifying potential drug targets for cancer therapy.

Area of Science:

  • Biochemistry and Molecular Biology
  • Structural Biology
  • Cancer Research

Background:

  • Transketolase-like protein 1 (TKTL-1) is linked to altered cancer metabolism.
  • The precise structure and molecular function of TKTL-1 are not well-defined.
  • Understanding TKTL-1 is critical for developing novel cancer therapies.

Purpose of the Study:

  • To elucidate the structure and molecular function of TKTL-1.
  • To compare TKTL-1 with the canonical transketolase (TKT).
  • To identify potential drug targets for modulating TKTL-1 activity in cancer.

Main Methods:

  • Homology modeling of TKTL-1 using multiple templates.
  • Sequence alignment and structural comparison with TKT.
  • Binding-site identification (CASTp, cavity mapping) and comparative docking studies.

Main Results:

  • A validated homology model of TKTL-1 was established.
  • TKTL-1 shares a conserved binding site with TKT but exhibits reduced affinity for TDP, indicating functional divergence.
  • Predictive scaffolds for TKTL-1 modulators were proposed based on conserved residues and receptor surface analysis.

Conclusions:

  • This study provides structural insights into TKTL-1 and highlights its differences from TKT.
  • The findings establish a computational framework for future drug discovery targeting TKTL-1 in cancer metabolism.
  • Identified scaffolds offer a starting point for pharmacophore modeling and experimental validation.
Keywords:
MMPBSA analysisTKTL-1cancer metabolismcomputational analysispentose phosphate pathwayselective inhibitorsstructure-based drug designtherapeutic targetingtransketolase

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