BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25974

Title: Structure of calcium-bound form of Penicillium antifungal protein (PAF)   PubMed: 30321182

Deposition date: 2016-02-04 Original release date: 2017-02-02

Authors: Fizil, Adam; Batta, Gyula

Citation: Fizil, Adam; Sonderegger, Christoph; Czajlik, Andras; Fekete, Attila; Komaromi, Istvan; Hajdu, Dorottya; Marx, Florentine; Batta, Gyula. "Calcium binding of the antifungal protein PAF: Structure, dynamics and function aspects by NMR and MD simulations."  PLoS ONE 13, e0204825-e0204825 (2018).

Assembly members:
entity, polymer, 55 residues, 6263.131 Da.
CALCIUM ION, non-polymer, 40.078 Da.

Natural source:   Common Name: ascomycetes   Taxonomy ID: 5076   Superkingdom: Eukaryota   Kingdom: Fungi   Genus/species: Penicillium chrysogenum

Experimental source:   Production method: recombinant technology   Host organism: Penicillium chrysogenum

Entity Sequences (FASTA):
entity: AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD

Data sets:
Data typeCount
15N chemical shifts52
1H chemical shifts298

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 55 residues - 6263.131 Da.

1   ALALYSTYRTHRGLYLYSCYSTHRLYSSER
2   LYSASNGLUCYSLYSTYRLYSASNASPALA
3   GLYLYSASPTHRPHEILELYSCYSPROLYS
4   PHEASPASNLYSLYSCYSTHRLYSASPASN
5   ASNLYSCYSTHRVALASPTHRTYRASNASN
6   ALAVALASPCYSASP

Samples:

sample_1: PAFD19S, [U-100% 15N], 1.0 mM; D2O, [U-2H], 5%; sodium chloride 40 mM; sodium phosphate 10 mM; potassium phosphate 0.04%; Calcium ion 10 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 5.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN v2.1, Bruker Biospin - collection, processing

CYANA v2.1, Guntert, Braun and Wuthrich - structure solution

ATNOS-CANDID, Herrmann, Guntert and Wuthrich - chemical shift assignment, peak picking, structure solution

CCPN_Analysis v2.4, CCPN - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 500 MHz
  • Bruker DRX 700 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts