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 NMR Structure of Human Myeloid Differentiation Primary Response (MyD88). Northeast Structural Genomics target HR2869A..

BMRB ID: 15356

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Graph for Solution NMR Structure of Human Myeloid Differentiation Primary Response (MyD88). Northeast Structural Genomics target HR2869A.

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_0016_361_0001

RMSD against lowest energy structure for all residues

Structure Score
S_0016_361_0001.pdb 9.1916
S_0021_431_0001.pdb 7.0309
S_0007_351_0001.pdb 6.3122
S_0007_401_0001.pdb 7.1090
S_0009_195_0001.pdb 10.5652
S_0011_410_0001.pdb 6.0723
S_0011_256_0001.pdb 9.7399
S_0018_418_0001.pdb 6.2619
S_0002_71_0001.pdb 6.8920
S_0020_412_0001.pdb 6.4247
Averaged Ca-rmsd 7.560 +/- 1.637

RMSD against lowest energy structure for residues 4-27, 32-40, 51-78, 80-81, 95-99, 101-101

Structure Score
S_0016_361_0001.pdb 3.2749
S_0021_431_0001.pdb 2.1507
S_0007_351_0001.pdb 3.9091
S_0007_401_0001.pdb 2.9052
S_0009_195_0001.pdb 5.7959
S_0011_410_0001.pdb 2.4536
S_0011_256_0001.pdb 6.2107
S_0018_418_0001.pdb 2.2430
S_0002_71_0001.pdb 2.3193
S_0020_412_0001.pdb 2.5469
Averaged Ca-rmsd 3.381 +/- 1.485

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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