7s10

Crystal Structure of ascorbate peroxidase triple mutant: S160M, L203M, Q204M

spinqualitylabelsall models 7s10, resolution 1.40Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 7s10 is a 1 chain structure with sequence from Glycine max. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.4000069Å Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q43758_SOYBN Publication Abstract from PubMed Three well-characterized heme peroxidases (cytochrome c peroxidase = CCP, ascorbate peroxidase = APX, and Leishmania major peroxidase = LMP) all have a Trp residue tucked under the heme stacked against the proximal His heme ligand. The reaction of peroxidases with H(2)O(2) to give Compound I results in the oxidation of this Trp to a cationic radical in CCP and LMP but not in APX. Considerable experimental data indicate that the local electrostatic environment controls whether this Trp or the porphyrin is oxidized in Compound I. Attempts have been made to place the differences between these peroxidases on a quantitative basis using computational methods. These efforts have been somewhat limited by the approximations required owing to the computational cost of using fully solvated atomistic models with well-developed forcefields. This now has changed with available GPU computing power and the associated development of software. Here we employ thermodynamic integration and multistate Bennett acceptance ratio methods to help fine-tune our understanding on the energetic differences in Trp radical stabilization in all three peroxidases. These results indicate that the local solvent structure near the redox active Trp plays a significant role in stabilization of the cationic Trp radical. Computational analysis of the tryptophan cation radical energetics in peroxidase Compound I.,Poulos TL, Kim JS, Murarka VC J Biol Inorg Chem. 2022 Mar;27(2):229-237. doi: 10.1007/s00775-022-01925-8. Epub , 2022 Jan 21. PMID:35064363 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Ascorbate peroxidase 3D structures

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