BMRB Entry 30442
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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/BMR30442
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NMR-STAR v3 text file.
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Title: TFE-induced NMR structure of an antimicrobial peptide (EcDBS1R5) derived from a mercury transporter protein (MerP - Escherichia coli) PubMed: 30346140
Deposition date: 2018-03-22 Original release date: 2018-11-09
Authors: Cardoso, M.; Chan, L.; Candido, E.; Craik, D.; Franco, O.
Citation: Cardoso, Marlon; Candido, Elizabete; Chan, Lai; Der Torossian Torres, Marcelo; Oshiro, Karen; Rezende, Samilla; Porto, William; Lu, Timothy; de la Fuente-Nunez, Cesar; Craik, David; Franco, Octavio. "A Computationally Designed Peptide Derived from Escherichia coli as a Potential Drug Template for Antibacterial and Antibiofilm Therapies" ACS Infect. Dis. 4, 1727-1736 (2018).
Assembly members:
entity_1, polymer, 19 residues, 2152.794 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: PMKKLKLALRLAAKIAPVW
- assigned_chemical_shifts
- spectral_peak_list
Data type | Count |
13C chemical shifts | 65 |
15N chemical shifts | 17 |
1H chemical shifts | 162 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 19 residues - 2152.794 Da.
1 | PRO | MET | LYS | LYS | LEU | LYS | LEU | ALA | LEU | ARG | ||||
2 | LEU | ALA | ALA | LYS | ILE | ALA | PRO | VAL | TRP |
Samples:
sample_1: EcDBS1R5 1 mM; TFE 30%; H2O 60%; D2O 10%; DSS 10%
sample_conditions_1: pH: 4.3; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_1 | anisotropic | sample_conditions_1 |
Software:
CcpNMR, CCPN - chemical shift assignment, peak picking
TALOS, Cornilescu, Delaglio and Bax - geometry optimization
CYANA, Guntert, Mumenthaler and Wuthrich - data analysis
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation
NMR spectrometers:
- Bruker Avance 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts