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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Results for submission solution structure of human MEKK3 PB1 domain.

BMRB ID: 15355

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Graph for solution structure of human MEKK3 PB1 domain

It appears this run did not converge (based on the residues marked non-flexible). While the best predicted structure is displayed, the lack of convergence means that this structure is unlikely to resemble the actual structure. Furthermore, it is not necessarily representative of the ensemble of structures formed.

Lowest energy structure: S_07413

RMSD against lowest energy structure for all residues

Structure Score
S_07413.pdb 2.4369
S_03542.pdb 2.9298
S_08471.pdb 1.3941
S_03841.pdb 2.1967
S_04317.pdb 3.9895
S_03116.pdb 2.8302
S_07942.pdb 1.7986
S_07248.pdb 2.0856
S_04098.pdb 1.9607
S_00107.pdb 2.4734
Averaged Ca-rmsd 2.410 +/- 0.723

RMSD against lowest energy structure for residues 2-90

Structure Score
S_07413.pdb 2.0483
S_03542.pdb 2.2941
S_08471.pdb 1.2422
S_03841.pdb 1.9273
S_04317.pdb 3.9389
S_03116.pdb 2.6929
S_07942.pdb 1.3344
S_07248.pdb 1.6542
S_04098.pdb 1.7349
S_00107.pdb 1.5658
Averaged Ca-rmsd 2.043 +/- 0.797

This entry was calculated with Rosetta version 3.5 and version 3.2 of the CS-Rosetta Toolbox.

The flexible tails of this protein were automatically trimmed by the server. This means that the results you see might not have the same residue sequence as the data you submitted.

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Citation information:

"Determination of solution structures of proteins up to 40 kDa using CS-Rosetta with sparse NMR data from deuterated samples" Oliver F. Lange; Paolo Rossi; Nikolaos G. Sgourakis; Yifan Song; Hsiau-Wei Lee; James M. Aramini; Asli Ertekin; Rong Xiao; Thomas B. Acton; Gaetano T. Montelione; David Baker; Proceedings of the National Academy of Sciences 109(27) 10873-10878 (2012) doi: 10.1073/pnas.1203013109

"De novo structure generation using chemical shifts for proteins with high-sequence identity but different folds," Yang Shen; Philip N. Bryan; Yanan He; John Orban; David Baker; Ad Bax; Protein Science 19, 349-356 (2010) doi: 10.1002/pro.303

"De novo protein structure generation from incomplete chemical shift assignments," Yang Shen; Robert Vernon; David Baker; Ad Bax; J. Biomol. NMR 43, 63-78 (2009) doi: 10.1007/s10858-008-9288-5

"Consistent blind protein structure generation from NMR chemical shift data," Yang Shen; Oliver Lange; Frank Delaglio; Paolo Rossi; James M. Aramini; Gaohua Liu; Alexander Eletsky; Yibing Wu; Kiran K. Singarapu; Alexander Lemak; Alexandr Ignatchenko; Cheryl H. Arrowsmith; Thomas Szyperski; Gaetano T. Montelione; David Baker; Ad Bax; Proceedings of the National Academy of Sciences 105(12) 4685-4690 (2008) doi: 10.1073/pnas.0800256105

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