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. 2011 Mar 24;6(3):e17883. doi: 10.1371/journal.pone.0017883

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This is an open-access article distributed under the terms of the Creative Commons Public Domain declaration which stipulates that, once placed in the public domain, this work may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose.

This is an open-access article distributed under the terms of the Creative Commons Public Domain declaration, which stipulates that, once placed in the public domain, this work may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose.

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Row 1: D-luciferin; Row 2: R16b; Row 3: 3-(5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)benzoic acid; Row 4: overlay of R16b and 3-(5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)benzoic acid; Row 5: R16b or D-luciferin bound in the active site of firefly luciferase. Conformations of R16b, D-luciferin, and 3-(5-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-3-yl)benzoic acid in the free state were energy optimized by ab initio calculations at the HF/6-31G*//HF/6-31G* level using the Gaussian 98 program [62].