BMRB Entry 18520
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18520
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Title: Chemical shift assignments of a S72-S107 peptide of 18.5kDa murine myelin basic protein (MBP) in association with dodecylphosphocholine micelles PubMed: 22947219
Deposition date: 2012-06-13 Original release date: 2012-09-17
Authors: Ahmed, Mumdooh; De Avila, Miguel; Polverini, Eugenia; Bessonov, Kyrylo; Bamm, Vladimir; Harauz, George
Citation: Ahmed, Mumdooh; De Avila, Miguel; Polverini, Eugenia; Bessonov, Kyrylo; Bamm, Vladimir; Harauz, George. "Solution Nuclear Magnetic Resonance Structure and Molecular Dynamics Simulations of a Murine 18.5 kDa Myelin Basic Protein Segment (S72-S107) in Association with Dodecylphosphocholine Micelles." Biochemistry 51, 7475-7487 (2012).
Assembly members:
S72-S107 peptide of 18.5kDa murine MBP, polymer, 36 residues, 3977.468 Da.
dodecyl 2-(trimethylammonio)ethyl phosphate, non-polymer, 351.462 Da.
Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
S72-S107 peptide of 18.5kDa murine MBP: SQHGRTQDENPVVHFFKNIV
TPRTPPPSQGKGRGLS
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 141 |
| 15N chemical shifts | 36 |
| 1H chemical shifts | 189 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S72-S107 peptide of 18.5kDa murine MBP | 1 |
| 2 | dodecyl 2-(trimethylammonio)ethyl phosphate | 2 |
Entities:
Entity 1, S72-S107 peptide of 18.5kDa murine MBP 36 residues - 3977.468 Da.
| 1 | SER | GLN | HIS | GLY | ARG | THR | GLN | ASP | GLU | ASN | ||||
| 2 | PRO | VAL | VAL | HIS | PHE | PHE | LYS | ASN | ILE | VAL | ||||
| 3 | THR | PRO | ARG | THR | PRO | PRO | PRO | SER | GLN | GLY | ||||
| 4 | LYS | GLY | ARG | GLY | LEU | SER |
Entity 2, dodecyl 2-(trimethylammonio)ethyl phosphate - C17 H38 N O4 P - 351.462 Da.
| 1 | DPV |
Samples:
sample_1: S72-S107 MBP peptide, [U-100% 13C; U-100% 15N], 1.47 mM; potassium phosphate 50 mM; Dodecylphosphocholine, Deuterated, 100 mM; D2O 10%; H2O 90%
sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HACAN | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
CARA, Keller and Wuthrich - chemical shift assignment
TALOS, Cornilescu, Delaglio and Bax - Backbone phi/psi torsion angle prediction, structure solution
CS-Rosetta, Shen, Lange, Delaglio, Rossi, Aramini, Liu, Eletsky, Wu, Singarapu, Lemak, ... and Bax - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz
Related Database Links:
| BMRB | 15131 19186 |
| PDB | |
| DBJ | BAB23830 BAC37705 BAE28256 BAE87162 BAE87443 |
| EMBL | CAA10804 CAA10805 CAA10806 CAA10807 CAA35179 |
| GB | AAA37720 AAA39496 AAA39497 AAA39499 AAA39500 |
| REF | NP_001020252 NP_001020261 NP_001020263 NP_001020272 NP_001020422 |
| SP | P02686 P02688 P04370 P06906 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts