BMRB Entry 34778

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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/BMR34778
MolProbity Validation Chart

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Title:
Stapling a host defense peptide for boosted dual targeting of CD14 and bacterial LPS
Deposition date:
2022-12-07
Original release date:
2023-09-23
Authors:
Diehl, C.
Citation:

Citation: Diehl, C.; Schmidtchen, A.; Petruk, G.. "Stapling a host defense peptide for boosted dual targeting of CD14 and bacterial LPS"  .

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 2287.849 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: HVFRLKKWIXKVIXQFGE

Data sets:
Data typeCount
13C chemical shifts83
15N chemical shifts18
1H chemical shifts154

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 18 residues - 2287.849 Da.

1   HISVALPHEARGLEULYSLYSTRPILEMK8
2   LYSVALILEMK8GLNPHEGLYGLU

Samples:

sample_1: sHVF18 1.6 mM; TFE 50 % v/v; D2O 10 % v/v; DSS 200 uM; sodium azide 0.02 % v/v

sample_conditions_1: ionic strength: 0 Not defined; pH: 4.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H ROESYsample_1isotropicsample_conditions_1
2D 1H-1H ROESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-15N SOFAST-HMQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC-TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HMBCsample_1isotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

CcpNmr Analysis, CCPN - chemical shift assignment

GROMACS, M.J. Abraham, T. Murtola, R. Schulz, S. Pall, J.C. Smith, B. Hess, E. Lindahl - structure calculation

NMR spectrometers:

  • Bruker AVANCE III HD 700 MHz

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