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
MolProbity Validation Chart

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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
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:

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).
PubMed: 22947219

Assembly members:

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:

Natural source:   Common Name: Mouse   Taxonomy ID: 10090   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Mus musculus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-SUMO vector

Entity Sequences (FASTA):

Entity Sequences (FASTA):
S72-S107 peptide of 18.5kDa murine MBP: SQHGRTQDENPVVHFFKNIV TPRTPPPSQGKGRGLS

Data sets:
Data typeCount
13C chemical shifts141
15N chemical shifts36
1H chemical shifts189

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1S72-S107 peptide of 18.5kDa murine MBP1
2dodecyl 2-(trimethylammonio)ethyl phosphate2

Entities:

Entity 1, S72-S107 peptide of 18.5kDa murine MBP 36 residues - 3977.468 Da.

1   SERGLNHISGLYARGTHRGLNASPGLUASN
2   PROVALVALHISPHEPHELYSASNILEVAL
3   THRPROARGTHRPROPROPROSERGLNGLY
4   LYSGLYARGGLYLEUSER

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HACANsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_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
AlphaFold P02686 P02688 P04370 P06906

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks