Insights from Crystal Structures

1 First Crystal Structure of a Zinc-Metalloprotease/ Phosphinic Inhibitor Complex 

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T. Goody, R.S. Lavie, A. Insights into the phosphoryltransfer mechanism of human thymidylate kinase gained from crystal structures of enzyme complexes along the reaction coordinate. Structure, 8, 629-642 (2000)... 

One may note that the analysis of solid state molecular geometries obtained from crystal structure data may reveal the changes occurring when two reagents approach each other, thus providing insight into chemical reaction paths [7.72]. 

Tsai SC, Lu H, Cane DE, Khosla C, Stroud RM. Insights into channel architecture and substrate specificity from crystal structures of two macrocycle-forming thioesterases of modular polyketide synthases. Biochemistry 2002 41 12598-12606. 

Hunte, C. (2001). Insights from the structure of the yeast cytochrome bcl complex crystallization of membrane proteins with antibody fragments. FEBS Letters, 504, 126—132. 

C. Hunte, Insights from the Structure of the Yeast Cytochromes bci Complex Crystallization of Membrane Proteins with Antibody Fragments. FEBS Lett., 504,126-132,2001. 

From a knowledge of the crystal structure it is possible to calculate selection rules for each orientation position and thus gain considerable insight into the vibrational motions of the crystal. The interpretation of such spectra, which show a lot of detail, goes well beyond characterization applications. ... 

Binda C, Li M, Hubalek E, Restelli N, Edmondson DE, Mattevi A. Insights into the mode of inhibition of human mitochondrial monoamine oxidase B from high-resolution crystal structures. Proc Natl Acad Sci USA 2003 100 9750-5. 

Scheme 2 shows the biosynthesis ofN-(3-oxooctanoyl)-L-homoserine lactone by Tral protein from Agrobacterium using 3-oxooctanoyl-ACP, derived from fatty acid metabolism, as a substrate [29, 33]. Recently, the first crystal structure of a LuxI protein homologue [34] has provided new insights into the function of AHL synthases which will aid the design of novel inhibitors of AHL biosynthesis. 

The structures of crystalline polymer-salt complexes provide insight into the structure of the more conducting amorphous materials. To date, large single crystals of polymer-salt complexes have not been prepared, but it has been possible to obtain structural information from single crystal X-ray diffraction applied to stretched oriented fibres in the PEO NaI and PEOiNaSCN systems (Chatani and Okamura, 1987 Chatani, Fujii, Takayanagi and Honma, 1990). One of the most detailed studies is of (PEO)3 NaI, Fig. 5.11(a). The sodium ion in this structure is coordinated to both the polymer and to the iodide ion and the polymer is coiled in the form of an extended helix. 

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