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TitleDe novo-designed pMHC binders facilitate T cell-mediated cytotoxicity toward cancer cells.
Journal, issue, pagesScience, Vol. 389, Issue 6758, Page 380-385, Year 2025
Publish dateJul 24, 2025
AuthorsKristoffer Haurum Johansen / Darian Stephan Wolff / Beatrice Scapolo / Monica L Fernández-Quintero / Charlotte Risager Christensen / Johannes R Loeffler / Esperanza Rivera-de-Torre / Max D Overath / Kamilla Kjærgaard Munk / Oliver Morell / Marie Christine Viuff / Iñigo Lacunza / Alberte T Damm Englund / Mathilde Due / Anant Gharpure / Stefano Forli / Carlos Rodriguez Pardo / Tripti Tamhane / Emma Qingjie Andersen / Kasper Haldrup Björnsson / Jordan Sylvester Fernandes / Lasse Frank Voss / Suthimon Thumtecho / Andrew B Ward / Maria Ormhøj / Sine Reker Hadrup / Timothy P Jenkins /
PubMed AbstractThe recognition of intracellular antigens by CD8 T cells through T cell receptors (TCRs) is central for adaptive immunity against infections and cancer. However, the identification of TCRs from ...The recognition of intracellular antigens by CD8 T cells through T cell receptors (TCRs) is central for adaptive immunity against infections and cancer. However, the identification of TCRs from patient material remains complex. We present a rapid de novo minibinder (miBd) design platform leveraging state-of-the-art generative models to engineer miBds targeting the cancer-associated peptide-bound major histocompatibility complex (pMHC) SLLMWITQC/HLA-A*02:01 (NY-ESO-1). Incorporating in silico cross-panning enabled computational prescreening of specificity, and molecular dynamics simulations allowed for improved predictability of in vitro success. We identified a high-affinity NY-ESO-1 binder and confirmed its structure using cryo-electron microscopy, which, when incorporated in a chimeric antigen receptor, induced killing of NY-ESO-1 melanoma cells. We further designed and validated binders to a neoantigen pMHC complex, RVTDESILSY/HLA-A*01:01, with unknown structure, demonstrating the potential for precision immunotherapy.
External linksScience / PubMed:40705893
MethodsEM (single particle)
Resolution3.8 Å
Structure data

49573

9nnf

EMDB-49573, PDB-9nnf:
Cryo-EM structure of a de-novo designed binder NY1-B04 in complex with HLA-A*02:01 and NY-ESO-1-derived peptide SLLMWITQC
Method: EM (single particle) / Resolution: 3.8 Å

Source
  • Bacillus subtilis (bacteria)
  • synthetic construct (others)
  • homo sapiens (human)
  • escherichia coli (E. coli)
KeywordsIMMUNE SYSTEM / De novo-designed pMHC binders / HLA

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