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. 2023 Feb 14;192(1):106–116. doi: 10.1093/toxsci/kfad015

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© The Author(s) 2023. Published by Oxford University Press on behalf of the Society of Toxicology.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 5. — Flucloxacillin predominately targets hemoglobin in human hepatocytes. A, Six out of 11 total lysine residues on hemoglobin subunit α and 7 out of 11 total lysine residues on hemoglobin subunit β were modified by flucloxacillin (modified lysine residues are highlighted in red and peptides sequence are in green). B, Some hemoglobin peptides containing modified lysine residues are also good binders to HLA-B*57:01, a risk allele associated with flucloxacillin-induced liver injury (purple boxes). C, In silicon modeling shows peptide VANALAHKY derived from hemoglobin binds to the binding groove of HLA-B*57:01(PDB code 5vuf, Illing et al., 2018), with P9 (Y) occupying the F pocket. D, The predicted conformation of flucloxacillin-haptenated VANALAHK[flucloxacillin]Y is different from the native peptide, with flucloxacillin molecule reaching out of the binding groove, available for T cell recognition. Images are illustrated by PyMOL (The PyMOL Molecular Graphics System, Version 1.3 Schrödinger, LLC.).