BMRB Entry 31066
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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/BMR31066
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Title: NMR Solution Structure of LvIC analogue PubMed: 36682014
Deposition date: 2022-12-22 Original release date: 2023-01-31
Authors: Harvey, P.; Craik, D.
Citation: Zhu, X.; Wang, S.; Kaas, Q.; Yu, J.; Wu, Y.; Harvey, P.; Zhangsun, D.; Craik, D.; Luo, S.. "Discovery, Characterization and Engineering of LvIC, an alpha 4/4-Conotoxin That Selectively Blocks Rat alpha6/alpha3beta4 Nicotinic Acetylcholine Receptors" J. Med. Chem. 66, 2020-2031 (2023).
Assembly members:
entity_1, polymer, 14 residues, 1305.553 Da.
Natural source: Common Name: Conus lividus Taxonomy ID: 89426 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus lividus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GCCANPVCNGKHCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 30 |
| 1H chemical shifts | 69 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 14 residues - 1305.553 Da.
| 1 | GLY | CYS | CYS | ALA | ASN | PRO | VAL | CYS | ASN | GLY | ||||
| 2 | LYS | HIS | CYS | NH2 |
Samples:
sample_1: peptide 1 mM
sample_2: peptide 1 mM
sample_conditions_1: pH: 3.2; 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-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
Software:
TopSpin, Bruker Biospin - processing
CcpNmr Analysis, CCPN - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz