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3ein

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3ein, resolution 1.13Å ()
Sites:
Ligands:
Gene: GstD1, GST, Gst1, CG10045 (Drosophila melanogaster)
Activity: Glutathione transferase, with EC number 2.5.1.18
Related: 1pn9, 1jlv, 1r5a
Resources: FirstGlance, OCA, PDBsum, RCSB
Coordinates: save as pdb, mmCIF, xml



Delta class GST

Publication Abstract from PubMed

GSTD1 is one of several insect glutathione S-transferases capable of metabolizing the insecticide DDT. Here we use crystallography and NMR to elucidate the binding of DDT and glutathione to GSTD1. The crystal structure of Drosophila melanogaster GSTD1 has been determined to 1.1 A resolution, which reveals that the enzyme adopts the canonical GST fold but with a partially occluded active site caused by the packing of a C-terminal helix against one wall of the binding site for substrates. This helix would need to unwind or be displaced to enable catalysis. When the C-terminal helix is removed from the model of the crystal structure, DDT can be computationally docked into the active site in an orientation favoring catalysis. Two-dimensional (1)H,(15)N heteronuclear single-quantum coherence NMR experiments of GSTD1 indicate that conformational changes occur upon glutathione and DDT binding and the residues that broaden upon DDT binding support the predicted binding site. We also show that the ancestral GSTD1 is likely to have possessed DDT dehydrochlorinase activity because both GSTD1 from D. melanogaster and its sibling species, Drosophila simulans, have this activity.

Recognition and detoxification of the insecticide DDT by Drosophila melanogaster glutathione S-transferase D1., Low WY, Feil SC, Ng HL, Gorman MA, Morton CJ, Pyke J, McConville MJ, Bieri M, Mok YF, Robin C, Gooley PR, Parker MW, Batterham P, J Mol Biol. 2010 Jun 11;399(3):358-66. Epub 2010 Apr 24. PMID:020417639

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

About this Structure

3ein is a 1 chain structure with sequence from Drosophila melanogaster. Full crystallographic information is available from OCA.

Reference

  • Low WY, Feil SC, Ng HL, Gorman MA, Morton CJ, Pyke J, McConville MJ, Bieri M, Mok YF, Robin C, Gooley PR, Parker MW, Batterham P. Recognition and detoxification of the insecticide DDT by Drosophila melanogaster glutathione S-transferase D1. J Mol Biol. 2010 Jun 11;399(3):358-66. Epub 2010 Apr 24. PMID:20417639 doi:10.1016/j.jmb.2010.04.020

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