7w6q

Crystal structure of a PSH1 in complex with ligand J1K

spinqualitylabelsall models 7w6q, resolution 2.20Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7w6q is a 2 chain structure with sequence from Unidentified. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 2.2Å Ligands: J1K Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Thermophilic polyester hydrolases (PES-H) have recently enabled biocatalytic recycling of the mass-produced synthetic polyester polyethylene terephthalate (PET), which has found widespread use in the packaging and textile industries. The growing demand for efficient PET hydrolases prompted us to solve high-resolution crystal structures of two metagenome-derived enzymes (PES-H1 and PES-H2) and notably also in complex with various PET substrate analogues. Structural analyses and computational modeling using molecular dynamics simulations provided an understanding of how product inhibition and multiple substrate binding modes influence key mechanistic steps of enzymatic PET hydrolysis. Key residues involved in substrate-binding and those identified previously as mutational hotspots in homologous enzymes were subjected to mutagenesis. At 72 degrees C, the L92F/Q94Y variant of PES-H1 exhibited 2.3-fold and 3.4-fold improved hydrolytic activity against amorphous PET films and pretreated real-world PET waste, respectively. The R204C/S250C variant of PES-H1 had a 6.4 degrees C higher melting temperature than the wild-type enzyme but retained similar hydrolytic activity. Under optimal reaction conditions, the L92F/Q94Y variant of PES-H1 hydrolyzed low-crystallinity PET materials 2.2-fold more efficiently than LCC ICCG, which was previously the most active PET hydrolase reported in the literature. This property makes the L92F/Q94Y variant of PES-H1 a good candidate for future applications in industrial plastic recycling processes. Multiple Substrate Binding Mode-Guided Engineering of a Thermophilic PET Hydrolase.,Pfaff L, Gao J, Li Z, Jackering A, Weber G, Mican J, Chen Y, Dong W, Han X, Feiler CG, Ao YF, Badenhorst CPS, Bednar D, Palm GJ, Lammers M, Damborsky J, Strodel B, Liu W, Bornscheuer UT, Wei R ACS Catal. 2022 Aug 5;12(15):9790-9800. doi: 10.1021/acscatal.2c02275. Epub 2022 , Jul 27. PMID:35966606 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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