3cys
From Proteopedia
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DETERMINATION OF THE NMR SOLUTION STRUCTURE OF THE CYCLOPHILIN A-CYCLOSPORIN A COMPLEX
Overview
The three-dimensional NMR solution structure of the cyclophilin A, (Cyp)-cyclosporin A (CsA) complex was determined, and here we provide a, detailed description of the analysis of the NMR data and the structure, calculation. Using 15N- and 13C-resolved three- and four-dimensional, [1H,1H]-nuclear Overhauser enhancement (NOE) spectroscopy with uniformly, isotope-labeled Cyp in the complex, a final data set of 1810 intra-Cyp, 107 intra-CsA and 63 intermolecular NOE upper distance constraints was, collected as input for the structure calculation with the program DIANA. A, group of DIANA conformers, selected by a previously described analysis of, the dependence of the maximal root-mean-square deviation (rmsd) among the, individual conformers on the residual target function value, was subjected, to energy refinement with the program FANTOM. The 22 best energy-refined, conformers were then used to represent the solution structure. The average, rmsd relative to the mean structure of these 22 conformers is 1.1 A for, the backbone atoms of all residues of the complex. The molecular, architecture of Cyp in the Cyp-CsA complex includes an eight-stranded, antiparallel beta-barrel, which is closed on each side by an amphipathic, helix. CsA is bound in a cavity formed by part of the barrel surface and, four loops with nonregular secondary structure. Comparison of this, structure with structures of Cyp-CsA and other Cyp-peptide complexes, determined by different approaches shows extensive similarities.
About this Structure
3CYS is a Single protein structure of sequence from [1]. This structure superseeds the now removed PDB entry 2CYS. Full crystallographic information is available from OCA.
Reference
Determination of the NMR solution structure of the cyclophilin A-cyclosporin A complex., Spitzfaden C, Braun W, Wider G, Widmer H, Wuthrich K, J Biomol NMR. 1994 Jul;4(4):463-82. PMID:8075536
Page seeded by OCA on Tue Nov 20 19:38:38 2007
