Solution structure of the second PDZ domain of the human neuronal adaptor X11alpha
Solution structure of the second PDZ domain of the neuronal adaptor X11alpha and its interaction with the C-terminal peptide of the human copper chaperone for superoxide dismutase
Amyloid beta A4 precursor protein-binding family A member 1
Neuron-specific X11 protein, Neuronal Munc18-1-interacting protein 1, Mint-1, Adapter protein X11alpha
HHHHHLETMGNVTTVLIRRPDLRYQLGFSVQNGIICSLMRGGIAERGGVRVGHRIIEINGQSVVATPHEKIVHILSNAVG EIHMKTMPAA
The final structure calculations with CYANA were started from 100 conformers with random torsion angle values. Simulated annealing with 10,000 time steps per conformer was done using the DYANA torsion angle dynamics algorithm. Using the FormatConverter, developed as part of the Collaborative Computing Project for the NMR Community (CCPN), the distance and dihedral angle restraints were converted to the X-PLOR restraint format. Subsequently the 100 generated structures were refined using a sh rt restrained molecular dynamics simulation in explicit solvent in the program XPLOR-NIH. Of these, the 20 lowest energy structures were selected to form the final ensemble.
simulated annealing, molecular dynamics simulation, torsion angle dynamics, distance and dihedral angle restraints
1.2mM PDZ2a U-15N,13C; 10mM sodium phosphate buffer; pH 6.7; 95% H2O; 5% D2O
F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax
copper chaperone for superoxide dismutase, neuronal adaptor, PROTEIN TRANSPORT