BMRB Entry 19693
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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/BMR19693
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Title: Solution structure of oxidized dimeric form of human defensin 5 PubMed: 25181039
Deposition date: 2013-12-19 Original release date: 2014-09-08
Authors: Ziarek, Joshua; Wommack, Andrew; Robson, Scott; Wagner, Gerhard; Nolan, Elizabeth
Citation: Ziarek, Joshua; Wommack, Andrew; Robson, Scott; Wagner, Gerhard; Nolan, Elizabeth. "Discovery and Characterization of a Disulfide-Locked C2-Symmetric Defensin Peptide" J. Am. Chem. Soc. ., .-. (2014).
Assembly members:
entity, polymer, 32 residues, 3594.227 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity: ATCYCRTGRCATRESLSGVC
EISGRLYRLCCR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 394 |
| 13C chemical shifts | 236 |
| 15N chemical shifts | 62 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | human_defensin_5 1 | 1 |
| 2 | human_defensin_5 2 | 1 |
Entities:
Entity 1, human_defensin_5 1 32 residues - 3594.227 Da.
| 1 | ALA | THR | CYS | TYR | CYS | ARG | THR | GLY | ARG | CYS | ||||
| 2 | ALA | THR | ARG | GLU | SER | LEU | SER | GLY | VAL | CYS | ||||
| 3 | GLU | ILE | SER | GLY | ARG | LEU | TYR | ARG | LEU | CYS | ||||
| 4 | CYS | ARG |
Samples:
sample_1: HD5, [U-99% 13C; U-99% 15N], 0.5 mM; H2O 90%; D2O 10%
sample_2: HD5, [U-99% 13C; U-99% 15N], 0.3 mM; HD5 0.3 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0 M; pH: 4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
XEASY, Bartels et al. - chemical shift assignment, data analysis, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - chemical shift calculation, structure solution
X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution
WhatIF, Vriend - refinement
NMR spectrometers:
- Bruker Avance 600 MHz
- Varian Avance 500 MHz
Related Database Links:
| BMRB | 18705 |
| PDB | |
| EMBL | CCD28566 |
| GB | AAA35754 AAH69690 AAI07080 AAT68886 ADQ32910 |
| REF | NP_066290 |
| SP | Q01523 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts