BMRB Entry 30519
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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/BMR30519
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Title: NMR Solution structure of GIIIC PubMed: 30360356
Deposition date: 2018-09-20 Original release date: 2018-11-26
Authors: Harvey, P.; Durek, T.; Craik, D.
Citation: Harvey, P.; Kurniawan, N.; Finol-Urdaneta, R.; McArthur, J.; Van Lysebetten, D.; Dash, T.; Hill, J.; Adams, D.; Durek, T.; Craik, D.. "NMR Structure of mu-Conotoxin GIIIC: Leucine 18 Induces Local Repacking of the N-Terminus Resulting in Reduced NaVChannel Potency." Molecules 23, E2715-E2715 (2018).
Assembly members:
entity_1, polymer, 23 residues, 2607.219 Da.
Natural source: Common Name: geography cone Taxonomy ID: 6491 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus geographus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: RDCCTXXKKCKDRRCKXLKC
CAX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 59 |
| 15N chemical shifts | 16 |
| 1H chemical shifts | 142 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 23 residues - 2607.219 Da.
| 1 | ARG | ASP | CYS | CYS | THR | HYP | HYP | LYS | LYS | CYS | ||||
| 2 | LYS | ASP | ARG | ARG | CYS | LYS | HYP | LEU | LYS | CYS | ||||
| 3 | CYS | ALA | NH2 |
Samples:
sample_1: GIIIC 2.0 ± 0.1 mM
sample_2: GIIIC 2.0 ± 0.1 mM
sample_conditions_1: pH: 3.5 pH*; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D ECOSY | sample_2 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation
CcpNMR, CCPN - chemical shift assignment
TOPSPIN, Bruker Biospin - processing
NMR spectrometers:
- Bruker AvanceIII 600 MHz
Download simulated HSQC data in one of the following formats:
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or all simulated shifts
SPARKY: Backbone
or all simulated shifts