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BMRB: 26734

2MHV

D53S/D55S variant of Penicillium Antifungal Protein, PAF

Authors

Fizil, A., Batta, G.

Assembly

PAF D53S-D55S

Entity

1. PAF D53S-D55S (polymer, Thiol state: all disulfide bound), 55 monomers, 6193.971 Da Detail

AKYTGKCTKS KNECKYKNDA GKDTFIKCPK FDNKKCTKDN NKCTVDTYNN AVSCS

Formula weight

6193.971 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS36:SG
2	disulfide	sing	1:CYS14:SG	1:CYS43:SG
3	disulfide	sing	1:CYS28:SG	1:CYS54:SG

Source organism

Penicillium chrysogenum

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.9 %, Completeness: 61.4 %, Completeness (bb): 72.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	61.4 % (393 of 640)	67.8 % (230 of 339)	45.0 % (108 of 240)	90.2 % (55 of 61)
Backbone	72.0 % (236 of 328)	87.4 % (97 of 111)	55.8 % (91 of 163)	88.9 % (48 of 54)
Sidechain	55.3 % (202 of 365)	58.3 % (133 of 228)	47.7 % (62 of 130)	100.0 % (7 of 7)
Aromatic	0.0 % (0 of 44)	0.0 % (0 of 22)	0.0 % (0 of 22)
Methyl	53.3 % (16 of 30)	73.3 % (11 of 15)	33.3 % (5 of 15)

1. Penicillium Antifungal Protein D53S/D55S

AKYTGKCTKS KNECKYKNDA GKDTFIKCPK FDNKKCTKDN NKCTVDTYNN AVSCS

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

LACS Plot; CA

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.23 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.02 ppm, Outliers: 1 Detail

Release date

2016-01-18

Citation

D19S Mutation of the Cationic, Cysteine-Rich Protein PAF: Novel Insights into Its Structural Dynamics, Thermal Unfolding and Antifungal Function
Sonderegger, C., Fizil, A., Burtscher, L., Komaromi, I., Czajlik, A., Munoz, A., Hegedus, N., Read, N., Batta, G., Marx, F.
PLoS One (2017), 12, e0169920-e0169920, PubMed 28072824 , DOI 10.1371/journal.pone.0169920 , Abstract

Related entities 1. PAF D53S-D55S, : 1 : 8 : 15 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

3 3D 1H-15N TOCSY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

4 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

5 2D 1H-1H NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

6 3D HNHA

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	Penicillium Antifungal Protein D53S/D55S	[U-100% 15N]		0.7 mM
2	D2O	[U-2H]		5 %
3	H2O	natural abundance		95 %
4	potassium phosphate	natural abundance		0.1 mM
5	sodium azide	natural abundance		0.04 %
6	sodium chloride	natural abundance		40 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr26734_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:7:CYS:SG	1:36:CYS:SG	oxidized, CA 53.048, CB 45.263 ppm	oxidized, CB 41.381 ppm	n/a
1:14:CYS:SG	1:43:CYS:SG	oxidized, CA 53.777, CB 42.136 ppm	oxidized, CA 53.713, CB 49.869 ppm	n/a
1:28:CYS:SG	1:54:CYS:SG	oxidized, CA 56.607, CB 41.134 ppm	oxidized, CA 56.154, CB 44.454 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr26734_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	410		89.1 (chain: 1, length: 55)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 55, Sequence coverage: 89.1%
- Total number of assignments
  - ¹H chemical shifts: 253
  - ¹³C chemical shifts: 103
  - ¹⁵N chemical shifts: 54
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords Penicillium, antifungal, aspartate, calcium binding