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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NMR-STAR v3 text file.
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Title: NMR Solution Structure of [T20K]kalata B1 PubMed: 34592097
Deposition date: 2021-01-22 Original release date: 2021-10-13
Authors: Harvey, P.; Craik, D.; Gruber, C.
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).
Assembly members:
entity_1, polymer, 29 residues, 2945.421 Da.
Natural source: Common Name: Oldenlandia affinis Taxonomy ID: 60225 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Oldenlandia affinis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GLPVCGETCVGGTCNTPGCK
CSWPVCTRN
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 72 |
15N chemical shifts | 28 |
1H chemical shifts | 173 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 29 residues - 2945.421 Da.
1 | GLY | LEU | PRO | VAL | CYS | GLY | GLU | THR | CYS | VAL | ||||
2 | GLY | GLY | THR | CYS | ASN | THR | PRO | GLY | CYS | LYS | ||||
3 | CYS | SER | TRP | PRO | VAL | CYS | THR | ARG | ASN |
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:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D NOESY | sample_1 | isotropic | sample_conditions_1 |
2D TOCSY | sample_2 | isotropic | sample_conditions_1 |
2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
2d ECOSY | sample_2 | isotropic | sample_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 shifts
SPARKY: Backbone
or all simulated shifts