BMRB Entry 31181

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31181
MolProbity Validation Chart

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Title:
Lanthanide Binding Tag complex LBT3-NH2:La3+
Deposition date:
2024-06-27
Original release date:
2024-07-12
Authors:
Kt, S.; Messinger, R.; Favaro, D.
Citation:

Citation: Kt, S.; Favaro, D.; Messinger, R.. "Role of Water in the Selective Complexation of Rare Earth Elements by Lanthanide Binding Tag Peptides"  .

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 1920.020 Da.
entity_LA, non-polymer, 138.905 Da.

Natural source:

Natural source:   Common Name: human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: FIDTNNDGWIEGDELLAX

Data sets:
Data typeCount
13C chemical shifts34
15N chemical shifts11
1H chemical shifts105

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 18 residues - 1920.020 Da.

1   PHEILEASPTHRASNASNASPGLYTRPILE
2   GLUGLYASPGLULEULEUALANH2

Entity 2, unit_2 - La - 138.905 Da.

1   LA

Samples:

sample_1: LBT3 300 uM; LANTHANUM (III) ION 600 uM; MES, D13, 50 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 6; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

CYANA v3.98.15, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis v3.1, CCPN - chemical shift assignment

TopSpin v3.6, Bruker Biospin - processing

CcpNmr Analysis Assign v3.1, CCPN - peak picking

GROMACS v2016.3, GROMACS - refinement

NMR spectrometers:

  • Bruker AVANCE III HD 800 MHz

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