BMRB Entry 26001
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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/BMR26001
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Title: Structure, Dynamics and functional Aspects of the antifungal protein sfPAFB PubMed: 30738898
Deposition date: 2016-03-17 Original release date: 2017-04-17
Authors: Batta, Gyula; Fizil, Adam; Hajdu, Dorottya
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:
sfPAFB, polymer, 56 residues, 6316.193 Da.
Natural source: Common Name: Penicillium chrysogenum Taxonomy ID: 5076 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Penicillium chrysogenum
Experimental source: Production method: recombinant technology Host organism: Penicillium chrysogenum
Entity Sequences (FASTA):
sfPAFB: KFGGECSLKHNTCTYLKGGK
NHVVNCGSAANKKCKSDRHH
CEYDEHHKRVDCQTPV
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 195 |
| 15N chemical shifts | 58 |
| 1H chemical shifts | 330 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | antifungal protein sfPAFB | 1 |
Entities:
Entity 1, antifungal protein sfPAFB 56 residues - 6316.193 Da.
| 1 | LYS | PHE | GLY | GLY | GLU | CYS | SER | LEU | LYS | HIS | ||||
| 2 | ASN | THR | CYS | THR | TYR | LEU | LYS | GLY | GLY | LYS | ||||
| 3 | ASN | HIS | VAL | VAL | ASN | CYS | GLY | SER | ALA | ALA | ||||
| 4 | ASN | LYS | LYS | CYS | LYS | SER | ASP | ARG | HIS | HIS | ||||
| 5 | CYS | GLU | TYR | ASP | GLU | HIS | HIS | LYS | ARG | VAL | ||||
| 6 | ASP | CYS | GLN | THR | PRO | VAL |
Samples:
sample_1: entity, [U-100% 13C; U-100% 15N], 0.65 mM; acetic acid, [U-100% 2H], 20 mM; H2O 95%; D2O, [U-2H], 5%
sample_2: entity 1 mM; acetic acid, [U-2H], 20 mM; H2O 95%; D2O, [U-2H], 5%
sample_conditions_1: ionic strength: 7.5 mM; pH: 4.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_1 |
| HBCBCGCDHD | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1; 3.0, Bruker Biospin - collection, processing
CARA v8.4, Keller and Wuthrich - chemical shift assignment, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
ATNOS, Herrmann, Guntert and Wuthrich - peak picking
CANDID, Herrmann, Guntert and Wuthrich - chemical shift assignment
TALOS+, Cornilescu, Delaglio and Bax - refinement
NMR spectrometers:
- Bruker Avance 500 MHz
- Bruker Avance 700 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts