6jst | pdb_00006jst

Structure of Geobacillus kaustophilus lactonase, Y99P/D266N double mutant with bound 3-oxo-C8-HSL

spinqualitylabelsall models 6jst, resolution 1.73Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 6jst is a 4 chain structure with sequence from Geobacillus kaustophilus HTA426. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.726Å Ligands: FE, KCX, LAE, OH, ZN Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q5KZU5_GEOKA Publication Abstract from PubMed In this work, we present a generalizable directed computational evolution protocol to effectively reduce the sequence space to be explored in rational enzyme design. The protocol involves in silico mutation modeling and substrate docking to rapidly identify mutagenesis hotspots that may enhance an enzyme's substrate binding and overall catalysis. By applying this protocol to a quorum-quenching Geobacillus kaustophilus lactonase, GKL, we generated 1,881 single mutants and docked high-energy intermediates of nine acyl homoserine lactones onto them. We found that Phe28 and Tyr99 were two hotspots that produced most of the predicted top 20 mutants. Of the 180 enzyme-substrate combinations (top 20 mutants x 9 substrates), 51 (28%) exhibited enhanced substrate binding and 22 (12%) had better overall activity when compared with wild-type GKL. X-ray crystallographic studies of Y99C and Y99P provided rationalized explanations for the enhancement in enzyme function and corroborated the utility of the protocol. Directed Computational Evolution of Quorum-Quenching Lactonases from the Amidohydrolase Superfamily.,Go MK, Zhao LN, Xue B, Supekar S, Robinson RC, Fan H, Yew WS Structure. 2020 Apr 6. pii: S0969-2126(20)30093-9. doi:, 10.1016/j.str.2020.03.011. PMID:32320671 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Phosphotriesterase 3D structures

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