1vna
From Proteopedia
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PROTON NUCLEAR MAGNETIC RESONANCE AND DISTANCE GEOMETRY(SLASH)SIMULATED ANNEALING STUDIES ON THE VARIANT-1 NEUROTOXIN FROM THE NEW WORLD SCORPION CENTRUROIDES SCULPTURATUS EWING
Overview
The sequence-specific proton resonance assignments for the variant-1, (CsE-v1) neurotoxin from the venom of the New World scorpion Centruroides, sculpturatus Ewing (range Southwestern United States) have been performed, by 2D 1H NMR spectroscopy at 600 MHz. The stereospecific assignments for, the beta-methylene protons of 19 non-proline residues have been, determined. A number of short-, medium-, and long-range NOESY contacts as, well as the backbone and the side-chain vicinal coupling constants for, several residues have been determined. Slowly exchanging amide hydrogens, from a number of residues have been identified. On the basis of the NMR, data, the solution structure of this protein has been determined by a, hybrid procedure consisting of distance geometry and dynamical simulated, annealing refinement calculations. Distance constraints from the NOESY, data and torsion angle constraints from proton vicinal coupling constant, data were used in the simulated annealing calculations. The, three-dimensional structure of CsE-v1 is characterized by a three-stranded, antiparallel beta-sheet, a short alpha-helix, a cis-proline, and, intervening loops. A comparison with the solution NMR data of a homologous, protein (CsE-v3) from the Centruroides venom, shows that the structures, are essentially similar, except for some minor differences. Some of the, NMR spectral perturbations are felt in regions far removed from sites of, amino acid substitutions. The hydrophobic surface in CsE-v1 is slightly, more extended than in CsE-v3.
About this Structure
1VNA is a Single protein structure of sequence from Centruroides sculpturatus. Full crystallographic information is available from OCA.
Reference
Proton nuclear magnetic resonance and distance geometry/simulated annealing studies on the variant-1 neurotoxin from the New World scorpion Centruroides sculpturatus Ewing., Lee W, Jablonsky MJ, Watt DD, Krishna NR, Biochemistry. 1994 Mar 8;33(9):2468-75. PMID:8117707
Page seeded by OCA on Wed Nov 21 04:57:39 2007
