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• W3082180988 endingPage "10528" @default.
• W3082180988 startingPage "10509" @default.
• W3082180988 abstract "We report a new method for X-ray density ligand fitting and refinement that is suitable for a wide variety of small-molecule ligands, including macrocycles. The approach (called “xGen”) augments a force field energy calculation with an electron density fitting restraint that yields an energy reward during the restrained conformational search. The resulting conformer pools balance goodness-of-fit with ligand strain. Real-space refinement from pre-existing ligand coordinates of 150 macrocycles resulted in occupancy-weighted conformational ensembles that exhibited low strain energy. The xGen ensembles improved upon electron density fit compared with the PDB reference coordinates without making use of atom-specific B-factors. Similarly, on nonmacrocycles, de novo fitting produced occupancy-weighted ensembles of many conformers that were generally better-quality density fits than the deposited primary/alternate conformational pairs. The results suggest ubiquitous low-energy ligand conformational ensembles in X-ray diffraction data and provide an alternative to using B-factors as model parameters." @default.
• W3082180988 created "2020-09-08" @default.
• W3082180988 creator A5005430934 @default.
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• W3082180988 date "2020-09-02" @default.
• W3082180988 modified "2023-10-12" @default.
• W3082180988 title "XGen: Real-Space Fitting of Complex Ligand Conformational Ensembles to X-ray Electron Density Maps" @default.
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• W3082180988 doi "https://doi.org/10.1021/acs.jmedchem.0c01373" @default.
• W3082180988 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32877178" @default.
• W3082180988 hasPublicationYear "2020" @default.
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