3sk0 | pdb_00003sk0

structure of Rhodococcus rhodochrous haloalkane dehalogenase DhaA mutant DhaA12

spinqualitylabelsall models 3sk0, resolution 1.78Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 3sk0 is a 1 chain structure with sequence from "bacterium_mycoides_roseum"_grotenfelt_1889 "bacterium mycoides roseum" grotenfelt 1889. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CL Related: 1bn6, 1cqw Gene: dhaA ("Bacterium mycoides roseum" Grotenfelt 1889) Activity: Haloalkane dehalogenase, with EC number 3.8.1.5 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed We emphasize the importance of dynamics and hydration for enzymatic catalysis and protein design by transplanting the active site from a haloalkane dehalogenase with high enantioselectivity to nonselective dehalogenase. Protein crystallography confirms that the active site geometry of the redesigned dehalogenase matches that of the target, but its enantioselectivity remains low. Time-dependent fluorescence shifts and computer simulations revealed that dynamics and hydration at the tunnel mouth differ substantially between the redesigned and target dehalogenase. Dynamics and hydration explain failed functional transformation in dehalogenase design.,Sykora J, Brezovsky J, Koudelakova T, Lahoda M, Fortova A, Chernovets T, Chaloupkova R, Stepankova V, Prokop Z, Smatanova IK, Hof M, Damborsky J Nat Chem Biol. 2014 Jun;10(6):428-30. doi: 10.1038/nchembio.1502. Epub 2014 Apr, 13. PMID:24727901 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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