Mechanism of Photosynthetic Production and Respiratory Reduction of Molecular Dioxygen: A Biophysical and Biochemical Comparison

Ренгер, Г.; Ludwig, Bernd

doi:10.1007/978-94-007-0388-9_13

Cited by 7 publications

(2 citation statements)

References 262 publications

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“…There are three charged amino acid residues in the second coordination sphere of the OEC, two provided by the D1 protein (Asp61 and His337) and one by the CP43 protein (Arg357). We note that second-sphere residues are as strongly preserved across aerobic photosynthetic organisms as the first-sphere ones . Asp61 hydrogen-bonds directly to one of the two water ligands of Mn4 and hence appears to be the most closely involved in the chemistry of the catalyst.…”

Section: Results and Discussionmentioning

confidence: 87%

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Retegan

Neese

Pantazis

2013

J. Chem. Theory Comput.

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The latest crystal structure of photosystem II at 1.9 Å resolution, which resolves the topology of the Mn4CaO5 oxygen evolving complex (OEC) at atomistic detail, enables a better correlation between structural features and spectroscopic properties than ever before. Building on the refined crystallographic model of the OEC and the protein, we present combined quantum mechanical/molecular mechanical (QM/MM) studies of the spectroscopic properties of the natural catalyst embedded in the protein matrix. Focusing on the S2 state of the catalytic cycle, we examine the convergence of not only structural parameters but also of the intracluster magnetic interactions in terms of exchange coupling constants and of experimentally relevant (55)Mn, (17)O, and (14)N hyperfine coupling constants with respect to QM/MM partitioning using five QM regions of increasing size. This enables us to assess the performance of the method and to probe second sphere effects by identifying amino acid residues that principally affect the spectroscopic properties of the OEC. Comparison between QM-only and QM/MM treatments reveals that whereas QM/MM models converge quickly to stable values, the QM cluster models need to incorporate significantly larger parts of the second coordination sphere and surrounding water molecules to achieve convergence for certain properties. This is mainly due to the sensitivity of the QM-only models to fluctuations in the hydrogen bonding network and ligand acidity. Additionally, a hydrogen bond that is typically omitted in QM-only treatments is shown to determine the hyperfine coupling tensor of the unique Mn(III) ion by regulating the rotation plane of the ligated D1-His332 imidazole ring, the only N-donor ligand of the OEC.

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Section: Results and Discussionmentioning

confidence: 87%

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Retegan

Neese

Pantazis

2013

J. Chem. Theory Comput.

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“…Due to the above similar pathophysiology alterations and destructive structure of mitochondria, AITC and phosphine were proposed to act by similar mechanisms [14]. It was generally known that Cco was the terminal metal membrane protein in the electron transport chain of the eukaryotic mitochondrial inner membrane and the aerobic bacteria cell membrane electron transfer chain, and played a significant role in the physiological process [15][16][17]. Cco was a complex enzyme consisting of 13 different subunits in mammalian cells [18][19], and only the core subunits I-III were encoded by the mitochondrial genome [20].…”

Section: Introductionmentioning

confidence: 99%

Molecular Cloning and Expression Analysis of COX II from <em>Sitophilus zeamais</em>, a Potential Action Site of AITC

Hou

Wang

et al. 2016

Preprint

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COX II containing a dual core CuA active site is one of the three core subunits of mitochondrial Cco, which plays a significant role in the physiological process. In this report, the full-length cDNA of COXⅡ gene was cloned from Sitophilus zeamais, which had an ORF of 684 bp encoding 227 amino acids residues. The predicted COXⅡ protein had a molecular mass of 26.2 kDa with pI value of 6.37, and multiple sequence alignment and phylogenetic analysis indicated that Sitophilus zeamais COXⅡ had high sequence identity 78.51% with the COXⅡ of other insect species, especially similarity to sitophilus oryzae. This gene was subcloned into the prokaryotic expression vector pET-32a, and induced by IPTG in E.coli Transetta (DE3) expression system. Finally the COXⅡ with 6-His tag was purified using affinity chromatography with Ni 2+ -NTA agarose. WB showed the recombinant COXⅡ was about 44 kD, and the concentration of fusion protein was 50μg/mL. UV-spectrophotometer and infrared spectrometer analysis showed that recombinant COXⅡ could catalyze the oxidation of substrate Cytc, and influenced by AITC. It was found that AITC could form a hydrophobic region with COXⅡ protein via molecular docking, besides, a sulfur atom of AITC structure could form a length of 2.9 Å hydrogen bond with Leu-31. These results will provide valuable information for elucidating the role of COXⅡ in Sitophilus zeamais responses to AITC, meanwhile, it will helpful to carry out a point mutation in AITC binding sites for the future research.

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Apparatus and Mechanism of Photosynthetic Water Splitting as Nature's Blueprint for Efficient Solar Energy Exploitation

Ренгер¹

2013

Natural and Artificial Photosynthesis

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Mechanism of Photosynthetic Production and Respiratory Reduction of Molecular Dioxygen: A Biophysical and Biochemical Comparison

Cited by 7 publications

References 262 publications

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II

Molecular Cloning and Expression Analysis of COX II from <em>Sitophilus zeamais</em>, a Potential Action Site of AITC

Apparatus and Mechanism of Photosynthetic Water Splitting as Nature's Blueprint for Efficient Solar Energy Exploitation

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