BMRB Entry 34655

Name: PAF in 50 v/v % DMSO-water solution
Published: 2022-08-22

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PDB ID: 7pgd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34655
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

PAF in 50 v/v % DMSO-water solution

Deposition date:

2021-08-13

Original release date:

2022-08-22

Authors:

Czajlik, A.; Batta, G.

Citation:

Citation: Czajlik, Andras; Batta, Agnes; Kerner, Kinga; Fizil, Adam; Hajdu, Dorottya; Raics, Maria; Kover, Katalin; Batta, Gyula. "DMSO-Induced Unfolding of the Antifungal Disulfide Protein PAF and Its Inactive Variant: A Combined NMR and DSC Study" Int. J. Mol. Sci. 24, 1208-1208 (2023).
PubMed: 36674720

Assembly members:

Assembly members:
entity_1, polymer, 55 residues, 6263.099 Da.

Natural source:

Natural source: Common Name: Penicillium chrysogenum Taxonomy ID: 500485 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Penicillium chrysogenum

Experimental source:

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AKYTGKCTKSKNECKYKNDA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	60
1H chemical shifts	328

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 55 residues - 6263.099 Da.

1

ALA

LYS

TYR

THR

GLY

LYS

CYS

THR

LYS

SER

2

LYS

ASN

GLU

CYS

LYS

TYR

LYS

ASN

ASP

ALA

3

GLY

LYS

ASP

THR

PHE

ILE

LYS

CYS

PRO

LYS

4

PHE

ASP

ASN

LYS

CYS

THR

LYS

ASP

ASN

5

ASN

LYS

CYS

THR

VAL

ASP

THR

TYR

ASN

6

ALA

VAL

ASP

CYS

ASP

Samples:

sample_1: acetic acid, [U-100% 2H], 20 mM; H2O 50 % v/v; DMSO, [U-2H], 50 % v/v; PAF, [U-100% 15N], 1.7 mM

sample_conditions_1: ionic strength: 0.007 M; pH: 4.5; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
3D HNHA	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-15N TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin v3.1, Bruker Biospin - processing

CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, peak picking

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE III 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks