Assigning function to uncharacterized enzymes discovered through genome projects has provided a great challenge to the fields of informatics, enzymology and structural biology. Docking potential ligands into flexible models of protein structures and docking potential high-energy intermediates, rather than substrates, into known structures are two new computational approaches that have provided a much-needed boost to the field.
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Allen, K. Form finds function. Nat Chem Biol 3, 452–453 (2007). https://doi.org/10.1038/nchembio0807-452
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DOI: https://doi.org/10.1038/nchembio0807-452