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. 2024 Apr 2;15:2845. doi: 10.1038/s41467-024-47063-4

Fig. 4. Analysis of specific binding sites of the CO-1080 chromophore to HSA.

Fig. 4

a Proteomics analysis flowchart of HSA@CO-1080 FPs (FPs: fluorescent proteins, DTT: dithiothreitol). b Complete amino acid sequence of HSA. c Peptide information and specific binding sites containing CO-1080 chromophore obtained by proteomic analysis. d Score of all binding sites containing CO-1080 chromophore. e Dynamics simulation analysis of HSA@CO-1080 covalent docking. f Conformations of covalently docked HSA@CO-1080 at steady state (30 ns) obtained by kinetic simulation. g Binding energy of CO-1080 in HSA at different times during the dynamic simulation. h Conformational comparison of CO-1080 in HSA under glide docking, covalent docking, and dynamic simulation. i Contribution fraction of amino acid at different sites during the kinetic simulation and their interaction with CO-1080. All scale bar lengths represent 1 cm. Some schematic diagrams were designed using BioRender software. Source data are provided as a Source Data file.