BMRB Entry 25363
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25363
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Title: 1H and 13C chemical shift assignments and structure calculation for crotalicidin in DPC micelles PubMed: 26465972
Deposition date: 2014-11-24 Original release date: 2015-11-02
Authors: Jimenez, M. Angeles; Zamora-Carreras, Hector
Citation: Borges-Falcao, Claudio; de la Torre, Beatriz; Perez-Peinado, Clara; Mayol, Xavier; Zamora-Carreras, Hector; Jimenez, M. Angeles; Radis-Baptista, Gandhi; Andreu, David. "Structural Dissection of Crotalicidin, a Rattlesnake Venom Cathelicidin, Retrieves a Fragment with Antimicrobial and Antitumor Activity" J. Med. Chem. 58, 8553-8563 (2015).
Assembly members:
crotalicidin, polymer, 34 residues, 4167.471 Da.
Natural source: Common Name: tropical rattlesnake Taxonomy ID: 8731 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Crotalus durissus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
crotalicidin: KRFKKFFKKVKKSVKKRLKK
IFKKPMVIGVTIPF
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 196 |
| 1H chemical shifts | 585 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | crotalicidin | 1 |
Entities:
Entity 1, crotalicidin 34 residues - 4167.471 Da.
| 1 | LYS | ARG | PHE | LYS | LYS | PHE | PHE | LYS | LYS | VAL | ||||
| 2 | LYS | LYS | SER | VAL | LYS | LYS | ARG | LEU | LYS | LYS | ||||
| 3 | ILE | PHE | LYS | LYS | PRO | MET | VAL | ILE | GLY | VAL | ||||
| 4 | THR | ILE | PRO | PHE |
Samples:
sample_1: crotalicidin 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM
sample_2: crotalicidin 1 mM; DPC, [U-98% 2H], 30 mM; DSS 0.1 mM
sample_conditions_1: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0 M; pH: 3.0; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-1H COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_2 |
Software:
SPARKY, Goddard - chemical shift assignment, data analysis
TOPSPIN, Bruker Biospin - collection, processing
TALOS, Cornilescu, Delaglio and Bax - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz