Author
A. Christopher Reed
Bio: A. Christopher Reed is an academic researcher. The author has an hindex of 1, co-authored 1 publications receiving 127 citations.
Papers
Cited by
More filters
TL;DR: The crystal structure of Pseudomonas putida cytochrome P450 with its substrate, camphor, bound has been refined to R = 0.19 at a normal resolution of 1.63 A as discussed by the authors.
1,352 citations
TL;DR: The structure of oxymyoglobin has been refined at 1·6 A resolution, using diffractometer data collected at −12 °C, and movements of the haem, iron, F helix and FG corner on oxygenation are similar to those found in the T-R state transition in haemoglobin, but are smaller in magnitude.
604 citations
TL;DR: A review of metalloporphyrin-porphyrin (π-π) interactions in the solid state can be found in this article, where a variety of important conformational aspects of metmorphyrin and their properties on physical properties are presented.
Abstract: Information pertaining to the stereochemistry of metalloporphyrins and other tetrapyrroles continues to expand. The present article reviews important developments of this structural chemistry. Detailed updates on the relationship of the structure and physical properties of iron derivatives are given. Metalloporphyrins with unusually high or low oxidation states are reviewed. Surveys of recent work on π-cation radical complexes, bound O2 species, tetrapyrroles with N-substituents, the stereochemistry of ring-reduced tetrapyrroles and a variety of novel species are given. Newly developed data concerning experimental electron density studies are summarized. Detailed reviews of porphyrin-porphyrin (π-π) interactions in the solid state are given. A variety of important conformational aspects of metalloporphyrins and their consequent results on physical properties are presented. Finally, a number of isomorphous series and crystal packing effects in tetrapyrroles have been detailed.
401 citations
TL;DR: In this paper, the authors performed density functional theory (DFT) calculations of iron−porphyrin and its complexes with O2, CO, NO, and imidazole (Im).
Abstract: We have performed density functional theory (DFT) calculations of iron−porphyrin (FeP) and its complexes with O2, CO, NO, and imidazole (Im). Our fully optimized structures agree well with the available experimental data for synthetic heme models. Comparison with crystallographic data for proteins highlights interesting features of carbon monoxymyoglobin. The diatomic molecule induces a 0.3−0.4 A displacement of the Fe atom out of the porphyrin nitrogen (Np) plane and a doming of the overall porphyrin ring. The energy of the iron−diatomic bond increases in the order Fe−O2 (9 kcal/mol) < Fe−CO (26 kcal/mol) < Fe−NO (35 kcal/mol). The ground state of FeP(O2) is an open shell singlet. The bent Fe−O2 bond can be formally described as FeIII−O2-, and it is characterized by the anti-ferromagnetic coupling between one of the d electrons of Fe and one of the π* electrons of O2. FeP(CO) is a closed shell singlet, with a linear Fe−C−O bond. The complex with NO has a doublet ground state and a Fe−NO geometry intermed...
352 citations
TL;DR: Synthetic metal complexes can closely approach the properties of metal ions in proteins and yield useful information concerning biological structure and function.
Abstract: Synthetic metal complexes can closely approach the properties of metal ions in proteins and yield useful information concerning biological structure and function.
298 citations