5ekw

A. thaliana IGPD2 in complex with the racemate of the triazole-phosphonate inhibitor, C348

spinqualitylabelsall models 5ekw, resolution 1.10Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5ekw is a 1 chain structure with sequence from Arabidopsis thaliana. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.1Å Ligands: 5DL, 5LD, CL, EDO, MN, TRS Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function HIS5B_ARATH Publication Abstract from PubMed Programs of drug discovery generally exploit one enantiomer of a chiral compound for lead development following the principle that enantiomer recognition is central to biological specificity. However, chiral promiscuity has been identified for a number of enzyme families, which have shown that mirror-image packing can enable opposite enantiomers to be accommodated in an enzyme's active site. Reported here is a series of crystallographic studies of complexes between an enzyme and a potent experimental herbicide whose chiral center forms an essential part of the inhibitor pharmacophore. Initial studies with a racemate at 1.85 A resolution failed to identify the chirality of the bound inhibitor, however, by extending the resolution to 1.1 A and by analyzing high-resolution complexes with the enantiopure compounds, we determined that both enantiomers make equivalent pseudosymmetric interactions in the active site, thus mimicking an achiral reaction intermediate. Mirror-Image Packing Provides a Molecular Basis for the Nanomolar Equipotency of Enantiomers of an Experimental Herbicide.,Bisson C, Britton KL, Sedelnikova SE, Rodgers HF, Eadsforth TC, Viner RC, Hawkes TR, Baker PJ, Rice DW Angew Chem Int Ed Engl. 2016 Oct 17;55(43):13485-13489. doi:, 10.1002/anie.201607185. Epub 2016 Sep 26. PMID:27717128 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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