BMRB Entry 19746
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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/BMR19746
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Title: Solution structure of synthetic Mamba-1 peptide PubMed: 24619065
Deposition date: 2014-01-21 Original release date: 2015-01-26
Authors: He, Yao; Wu, Fangming; Tian, Changlin
Citation: Pan, Fei; He, Yao; Wen, Ming; Wu, Fangming; Sun, Demeng; Liu, Lei; Zhang, Longhua; Li, Yiming; Tian, Changlin. "One-pot hydrazide-based native chemical ligation for efficient chemical synthesis and structure determination of toxin Mambalgin-1" Chem. Commun. (Camb.) 50, 5837-5839 (2014).
Assembly members:
Mamba-1, polymer, 57 residues, 6574.659 Da.
Natural source: Common Name: Snakes Taxonomy ID: 8624 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Dendroaspis polylepis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
Mamba-1: LKCYQHGKVVTCHRDMKFCY
HNTGMPFRNLKLILQGCSSS
CSETENNKCCSTDRCNK
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 268 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | synthetic Mamba-1 peptide | 1 |
Entities:
Entity 1, synthetic Mamba-1 peptide 57 residues - 6574.659 Da.
| 1 | LEU | LYS | CYS | TYR | GLN | HIS | GLY | LYS | VAL | VAL | ||||
| 2 | THR | CYS | HIS | ARG | ASP | MET | LYS | PHE | CYS | TYR | ||||
| 3 | HIS | ASN | THR | GLY | MET | PRO | PHE | ARG | ASN | LEU | ||||
| 4 | LYS | LEU | ILE | LEU | GLN | GLY | CYS | SER | SER | SER | ||||
| 5 | CYS | SER | GLU | THR | GLU | ASN | ASN | LYS | CYS | CYS | ||||
| 6 | SER | THR | ASP | ARG | CYS | ASN | LYS |
Samples:
sample_1: sodium phosphate 50 mM; H2O 90%; D2O, [U-100% 2H], 10%
sample_2: sodium phosphate 50 mM; ethanol, [U-2H], 5%; H2O 90%; D2O, [U-100% 2H], 10%
sample_3: sodium phosphate 50 mM; TFE, [U-2H], 5%; H2O 90%; D2O, [U-100% 2H], 10%
sample_conditions_1: ionic strength: 160.8 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 160.8 mM; pH: 6.5; pressure: 1 atm; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-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 DQF-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 TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_3 | isotropic | sample_conditions_2 |
Software:
VNMRJ, Varian - collection
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
SPARKY, Goddard - chemical shift assignment, data analysis
X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - structure solution
Molmol, Koradi, Billeter and Wuthrich - geometry optimization
ProcheckNMR, Laskowski and MacArthur - data analysis
NMR spectrometers:
- Varian INOVA 700 MHz
- Varian INOVA 500 MHz