TCB Publications - Abstract

TCB Publications - Abstract

Xiche Hu, Dong Xu, Kenneth Hamer, Klaus Schulten, Jürgen Koepke, and Hartmut Michel. Knowledge-based structure prediction of the light-harvesting complex II of Rhodospirillum molischianum. In P. M. Pardalos, D. Shalloway, and G. Xue, editors, Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding, pp. 97-122. American Mathematical Society, Providence, R.I., 1996.

HU96 We illustrate in this article how one proceeds to predict the structure of integral membrane proteins using a combined approach in which molecular dynamics simulations and energy minimization are performed based on structural information from conventional structure prediction methods and experimental constraints derived from biochemical and spectroscopical data. We focus here on the prediction of the structure of the light-harvesting complex II (LH-II) of Rhodospirillum molischianum, an integral membrane protein of 16 polypeptides aggregating and binding to 24 bacteriochlorophyll a's and 12 lycopenes. Hydropathy analysis was performed to identify the putative transmembrane segments. Multiple sequence alignment propensity analyses further pinpointed the exact sites of the 20 residue long transmembrane segment and the four residue long terminal sequence at both ends, which were independently verified and improved by homology modeling. A consensus assignment for secondary structure was derived from a combination of all the prediction methods used. The three-dimensional structures for the $\alpha-$ and the $\beta-apoprotein$ were built by comparative modeling. The resulting tertiary structures were combined into an $\alpha\beta$ dimer pair with bacteriochlorophyll a's attached under constraints provided by site directed mutagenesis and FT Resonance Raman spectra, as well as by conservation of residues. The $\alpha\beta$ dimer pairs were then aggregated into a quaternary structure through molecular dynamics simulations and energy minimization. The structure of LH-II, so determined, was an octamer of $\alpha\beta$ heterodimers forming a ring with a diameter of 70 A. We discuss how the resulting structure may be used to solve the phase problem in X-ray crystallography in a procedure called molecular replacement.

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