BMRB Entry 34170
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34170
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Title: Solution structure of antifungal protein NFAP PubMed: 30738898
Deposition date: 2017-08-14 Original release date: 2018-07-23
Authors: Hajdu, D.; Czajlik, A.; Marx, F.; Galgoczy, L.; Batta, G.
Citation: Hajdu, Dorottya; Huber, Anna; Czajlik, Andras; Toth, Liliana; Kele, Zoltan; Kocsube, Sandor; Fizil, Adam; Marx, Florentine; Galgoczy, Laszlo; Batta, Gyula. "Solution structure and novel insights into phylogeny and mode of action of the Neosartorya (Aspergillus) fischeri antifungal protein (NFAP)" Int. J. Biol. Macromol. 129, 511-522 (2019).
Assembly members:
entity_1, polymer, 57 residues, 6639.575 Da.
Natural source: Common Name: Neosartorya fischeri Taxonomy ID: 331117 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Neosartorya fischeri
Experimental source: Production method: recombinant technology Host organism: Penicillium chrysogenum
Entity Sequences (FASTA):
entity_1: LEYKGECFTKDNTCKYKIDG
KTYLAKCPSAANTKCEKDGN
KCTYDSYNRKVKCDFRH
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 218 |
| 15N chemical shifts | 59 |
| 1H chemical shifts | 347 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 57 residues - 6639.575 Da.
| 1 | LEU | GLU | TYR | LYS | GLY | GLU | CYS | PHE | THR | LYS | ||||
| 2 | ASP | ASN | THR | CYS | LYS | TYR | LYS | ILE | ASP | GLY | ||||
| 3 | LYS | THR | TYR | LEU | ALA | LYS | CYS | PRO | SER | ALA | ||||
| 4 | ALA | ASN | THR | LYS | CYS | GLU | LYS | ASP | GLY | ASN | ||||
| 5 | LYS | CYS | THR | TYR | ASP | SER | TYR | ASN | ARG | LYS | ||||
| 6 | VAL | LYS | CYS | ASP | PHE | ARG | HIS |
Samples:
sample_1: acetic acid, [U-100% 2H], 20 mM; NFAP, [U-100% 15N], 1.1 mM; H2O 95%; D2O, [U-2H], 5%
sample_2: acetic acid, [U-100% 2H], 20 mM; NFAP, [U-100% 13C; U-100% 15N], 1 mM; H2O 95%; D2O, [U-2H], 5%
sample_conditions_1: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_2 | isotropic | sample_conditions_2 |
| 3D HN(COCA)CB | sample_2 | isotropic | sample_conditions_2 |
| 3D HNHA | sample_2 | isotropic | sample_conditions_2 |
| 3D HN(CO)CA | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCA | sample_2 | isotropic | sample_conditions_2 |
| 3D 1H-15N TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_2 |
Software:
CARA v1.9.0, Keller and Wuthrich - chemical shift assignment
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
TALOS v+, Cornilescu, Delaglio and Bax - refinement
TOPSPIN v3.0, Bruker Biospin - processing
NMR spectrometers:
- Bruker AvanceII 500.13 MHz
- Bruker AvanceII 700.13 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts