BMRB Entry 6627
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6627
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Title: Structure of cyclotide Kalata B1 in DPC micelles solution PubMed: 16817894
Deposition date: 2005-05-12 Original release date: 2006-08-07
Authors: Shenkarev, Zakhar; Nadezhdin, Kirill
Citation: Shenkarev, Zakhar; Nadezhdin, Kirill; Sobol, Vladimir; Sobol, Alexander; Skjeldal, Lars; Arseniev, Alexander. "Conformation and mode of membrane interaction in cyclotides" FEBS J. 273, 2658-2672 (2006).
Assembly members:
Kalata B1, polymer, 29 residues, Formula weight is not available
Natural source: Common Name: Oldenlandia affinis Taxonomy ID: 60225 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rubiaceae Oldenlandia
Experimental source: Production method: Purified from the natural source
Entity Sequences (FASTA):
Kalata B1: CGETCVGGTCNTPGCTCSWP
VCTRNGLPV
- assigned_chemical_shifts
- coupling_constants
| Data type | Count |
| 13C chemical shifts | 111 |
| 1H chemical shifts | 303 |
| coupling constants | 100 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Kalata B1 | 1 |
Entities:
Entity 1, Kalata B1 29 residues - Formula weight is not available
The numbering is arbitrary as peptide is cyclic, original numbering starts from S18.
| 1 | CYS | GLY | GLU | THR | CYS | VAL | GLY | GLY | THR | CYS | ||||
| 2 | ASN | THR | PRO | GLY | CYS | THR | CYS | SER | TRP | PRO | ||||
| 3 | VAL | CYS | THR | ARG | ASN | GLY | LEU | PRO | VAL |
Samples:
sample_1: Kalata B1 3.6 mM; DPC, [U-98% 2D], 216 mM; D2O 10%; H2O 90%
sample_2: Kalata B1 3.6 mM; D2O 100%
conditions_1: ionic strength: 0 M; pH: 2.8; temperature: 313 K
conditions_2: ionic strength: 0 M; pH: 2.8; temperature: 313 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D NOESY | not available | not available | not available |
| 2D TOCSY | not available | not available | not available |
| DQF COSY | not available | not available | not available |
| 1H13C HSQC | not available | not available | not available |
| HMBC | not available | not available | not available |
| NOESY - infit | not available | not available | not available |
| COSY -acme | not available | not available | not available |
| long-range band selective HMQC | not available | not available | not available |
| quantitative J correlation | not available | not available | not available |
Software:
No software information available
NMR spectrometers:
- Varian UNITY 600 MHz
- Bruker DRX 500 MHz