BMRB Entry 30848

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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/BMR30848
MolProbity Validation Chart

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Title:
NMR Solution Structure of [T20K]kalata B1
Deposition date:
2021-01-22
Original release date:
2021-10-13
Authors:
Harvey, P.; Craik, D.; Gruber, C.
Citation:

Citation: Hellinger, Roland; Muratspahic, Edin; Devi, Seema; Koehbach, Johannes; Vasileva, Mina; Harvey, Peta; Craik, David; Grundemann, Carsten; Gruber, Christian. "Importance of the Cyclic Cystine Knot Structural Motif for Immunosuppressive Effects of Cyclotides"  ACS. Chem. Biol. 16, 2373-2386 (2021).
PubMed: 34592097

Assembly members:

Assembly members:
entity_1, polymer, 29 residues, 2945.421 Da.

Natural source:

Natural source:   Common Name: Oldenlandia affinis   Taxonomy ID: 60225   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Oldenlandia affinis

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLPVCGETCVGGTCNTPGCK CSWPVCTRN

Data sets:
Data typeCount
13C chemical shifts72
15N chemical shifts28
1H chemical shifts173

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 29 residues - 2945.421 Da.

1   GLYLEUPROVALCYSGLYGLUTHRCYSVAL
2   GLYGLYTHRCYSASNTHRPROGLYCYSLYS
3   CYSSERTRPPROVALCYSTHRARGASN

Samples:

sample_1: peptide 1.0 ± 0.1 mM

sample_2: peptide 1.0 ± 0.1 mM

sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D TOCSYsample_1isotropicsample_conditions_1
2D NOESYsample_1isotropicsample_conditions_1
2D TOCSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2d ECOSYsample_2isotropicsample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment

TopSpin, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AVANCE III HD 600 MHz

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