3rix | pdb_00003rix

1.7A resolution structure of a firefly luciferase-Aspulvinone J inhibitor complex

spinqualitylabelsall models 3rix, resolution 1.70Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 3rix is a 1 chain structure with sequence from Photinus pyralis. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: 923 Activity: Photinus-luciferin 4-monooxygenase (ATP-hydrolyzing), with EC number 1.13.12.7 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function [LUCI_PHOPY] Produces green light with a wavelength of 562 nm. Publication Abstract from PubMed The chemical diversity of nature has tremendous potential for the discovery of molecular probes and medicinal agents. However, sensitivity of HTS assays to interfering components of crude extracts derived from plants, and macro- and microorganisms has curtailed their use in lead discovery. Here, we describe a process for leveraging the concentration-response curves obtained from quantitative HTS to improve the initial selection of "actives" from a library of partially fractionated natural product extracts derived from marine actinomycetes and fungi. By using pharmacological activity, the first-pass CRC paradigm improves the probability that labor-intensive subsequent steps of reculturing, extraction, and bioassay-guided isolation of active component(s) target the most promising strains and growth conditions. We illustrate how this process identified a family of fungal metabolites as potent inhibitors of firefly luciferase, subsequently resolved in molecular detail by X-ray crystallography. Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.,Cruz PG, Auld DS, Schultz PJ, Lovell S, Battaile KP, MacArthur R, Shen M, Tamayo-Castillo G, Inglese J, Sherman DH Chem Biol. 2011 Nov 23;18(11):1442-52. PMID:22118678 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Luciferase

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