2LJ5
Description of the Structural fluctuations of proteins from structure-based calculations of Residual dipolar couplings
Summary for 2LJ5
| Entry DOI | 10.2210/pdb2lj5/pdb |
| Related | 2KOX |
| NMR Information | BMRB: 17919 |
| Descriptor | Ubiquitin (1 entity in total) |
| Functional Keywords | signaling protein |
| Biological source | Homo sapiens (human) |
| Cellular location | Ubiquitin: Cytoplasm (By similarity). 60S ribosomal protein L40: Cytoplasm (By similarity): P62987 |
| Total number of polymer chains | 1 |
| Total formula weight | 8576.83 |
| Authors | De Simone, A.,Montalvao, R.,Vendruscolo, M. (deposition date: 2011-09-06, release date: 2012-07-18, Last modification date: 2024-05-01) |
| Primary citation | Montalvao, R.W.,De Simone, A.,Vendruscolo, M. Determination of structural fluctuations of proteins from structure-based calculations of residual dipolar couplings. J.Biomol.Nmr, 53:281-292, 2012 Cited by PubMed Abstract: Residual dipolar couplings (RDCs) have the potential of providing detailed information about the conformational fluctuations of proteins. It is very challenging, however, to extract such information because of the complex relationship between RDCs and protein structures. A promising approach to decode this relationship involves structure-based calculations of the alignment tensors of protein conformations. By implementing this strategy to generate structural restraints in molecular dynamics simulations we show that it is possible to extract effectively the information provided by RDCs about the conformational fluctuations in the native states of proteins. The approach that we present can be used in a wide range of alignment media, including Pf1, charged bicelles and gels. The accuracy of the method is demonstrated by the analysis of the Q factors for RDCs not used as restraints in the calculations, which are significantly lower than those corresponding to existing high-resolution structures and structural ensembles, hence showing that we capture effectively the contributions to RDCs from conformational fluctuations. PubMed: 22729708DOI: 10.1007/s10858-012-9644-3 PDB entries with the same primary citation |
| Experimental method | SOLUTION NMR |
Structure validation
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