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BMRB: 34170

5OQS

Solution structure of antifungal protein NFAP

Authors

Hajdu, D., Czajlik, A., Marx, F., Galgoczy, L., Batta, G.

Assembly

NFAP

Entity

1. NFAP (polymer, Thiol state: all disulfide bound), 57 monomers, 6625.459 Da Detail

LEYKGECFTK DNTCKYKIDG KTYLAKCPSA ANTKCEKDGN KCTYDSYNRK VKCDFRH

Formula weight

6625.459 Da

Entity Connection

disulfide 6 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS7:SG	1:CYS35:SG
2	disulfide	sing	1:CYS14:SG	1:CYS42:SG
3	disulfide	sing	1:CYS14:SG	1:CYS27:SG
4	disulfide	sing	1:CYS14:SG	1:CYS53:SG
5	disulfide	sing	1:CYS27:SG	1:CYS53:SG
6	disulfide	sing	1:CYS42:SG	1:CYS53:SG

Source organism

Aspergillus fischeri NRRL 181

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.2 %, Completeness: 87.9 %, Completeness (bb): 97.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	87.9 % (593 of 675)	88.5 % (316 of 357)	84.5 % (218 of 258)	98.3 % (59 of 60)
Backbone	97.4 % (331 of 340)	96.6 % (112 of 116)	97.6 % (164 of 168)	98.2 % (55 of 56)
Sidechain	81.0 % (315 of 389)	84.6 % (204 of 241)	74.3 % (107 of 144)	100.0 % (4 of 4)
Aromatic	39.1 % (25 of 64)	78.1 % (25 of 32)	0.0 % (0 of 32)
Methyl	78.1 % (25 of 32)	75.0 % (12 of 16)	81.3 % (13 of 16)

1. entity 1

LEYKGECFTK DNTCKYKIDG KTYLAKCPSA ANTKCEKDGN KCTYDSYNRK VKCDFRH

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 1.1 mM [U-100% 15N] NFAP, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	NFAP	[U-100% 15N]	1.1 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] NFAP, 20 mM [U-100% 2H] acetic acid, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methylene protons	internal	direct	1.0
¹H	DSS	methylene protons	internal	direct	1.0
¹⁵N	DSS	methylene protons	internal	indirect	0.1013291

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methylene protons	internal	direct	1.0
¹H	DSS	methylene protons	internal	direct	1.0
¹⁵N	DSS	methylene protons	internal	indirect	0.1013291

Referencing offset: -0.1 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methylene protons	internal	direct	1.0
¹H	DSS	methylene protons	internal	direct	1.0
¹⁵N	DSS	methylene protons	internal	indirect	0.1013291

Referencing offset: 0.04 ppm, Outliers: 3 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methylene protons	internal	direct	1.0
¹H	DSS	methylene protons	internal	direct	1.0
¹⁵N	DSS	methylene protons	internal	indirect	0.1013291

Referencing offset: 0.66 ppm, Outliers: 1 Detail

Release date

2018-07-17

Citation

Solution structure and novel insights into phylogeny and mode of action of the Neosartorya (Aspergillus) fischeri antifungal protein (NFAP)
Hajdu, D., Huber, A., Czajlik, A., Toth, L., Kele, Z., Kocsube, S., Fizil, A., Marx, F., Galgoczy, L., Batta, G.
Int. J. Biol. Macromol. (2019), 129, 511-522, PubMed 30738898 , DOI 10.1016/j.ijbiomac.2019.02.016 , Abstract

Related entities 1. NFAP, : 1 : 24 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker AvanceII - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 20 mM [U-100% 2H] acetic acid, 1.1 mM [U-100% 15N] NFAP, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	NFAP	[U-100% 15N]	1.1 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

2 3D 1H-15N NOESY

Instrument

Bruker AvanceII - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	NFAP	[U-100% 15N]	1.1 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

3 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceII - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0.01) atm, Temperature 298 (±1) K, pH 4.5 (±0.05), Details 1 mM [U-100% 13C; U-100% 15N] NFAP, 20 mM [U-100% 2H] acetic acid, 95 % H2O, 5 % [U-2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

4 2D 1H-15N HSQC

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

5 2D 1H-13C HSQC

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

6 3D HCCH-TOCSY

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
1	acetic acid	[U-100% 2H]	20 mM
2	NFAP	[U-100% 15N]	1.1 mM
3	H2O	natural abundance	95 %
4	D2O	[U-2H]	5 %

7 3D HN(CA)CO

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

8 3D HN(COCA)CB

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

9 3D HNHA

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

10 3D HN(CO)CA

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

11 3D HNCACB

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

12 3D HNCA

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

13 3D 1H-15N TOCSY

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

14 3D HNCO

Instrument

Bruker AvanceII - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
5	acetic acid	[U-100% 2H]	20 mM
6	NFAP	[U-100% 13C; U-100% 15N]	1 mM
7	H2O	natural abundance	95 %
8	D2O	[U-2H]	5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34170_5oqs.nef
Input source #2: Coordindates	5oqs.cif
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)
A:7:CYS:SG	A:35:CYS:SG	oxidized, CA 51.965, CB 43.585 ppm	oxidized, CA 57.052, CB 39.919 ppm	1.943
A:14:CYS:SG	A:42:CYS:SG	oxidized, CA 53.768, CB 42.471 ppm	oxidized, CA 54.215, CB 52.636 ppm	1.958
A:14:CYS:SG	A:27:CYS:SG	oxidized, CA 53.768, CB 42.471 ppm	oxidized, CA 55.178, CB 39.052 ppm	2.664
A:14:CYS:SG	A:53:CYS:SG	oxidized, CA 53.768, CB 42.471 ppm	oxidized, CA 53.384, CB 43.854 ppm	2.313
A:27:CYS:SG	A:53:CYS:SG	oxidized, CA 55.178, CB 39.052 ppm	oxidized, CA 53.384, CB 43.854 ppm	1.964
A:42:CYS:SG	A:53:CYS:SG	oxidized, CA 54.215, CB 52.636 ppm	oxidized, CA 53.384, CB 43.854 ppm	2.639

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50-------
LEYKGECFTKDNTCKYKIDGKTYLAKCPSAANTKCEKDGNKCTYDSYNRKVKCDFRH
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||
LEYKGECFTKDNTCKYKIDGKTYLAKCPSAANTKCEKDGNKCTYDSYNRKVKCDFRH

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	57	0	0	100.0

Content subtype: combined_34170_5oqs.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	6		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	600		98.2 (chain: A, length: 57)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	930 (1)	noe	98.2 (chain: A, length: 57)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	97 (97)	.	98.2 (chain: A, length: 57)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 98.2%
- Total number of assignments
  - ¹H chemical shifts: 323
  - ¹³C chemical shifts: 218
  - ¹⁵N chemical shifts: 59
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- 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: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
33	THR	HG1	5.116

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	357	322	90.2
¹³C chemical shifts	258	218	84.5
¹⁵N chemical shifts	62	59	95.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	114	98.3
¹³C chemical shifts	114	111	97.4
¹⁵N chemical shifts	56	55	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	241	208	86.3
¹³C chemical shifts	144	107	74.3
¹⁵N chemical shifts	6	4	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	12	75.0
¹³C chemical shifts	16	13	81.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	25	78.1
¹³C chemical shifts	32	0	0.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 98.2%
- Total number of restraints: 925
- Weight of restraints: 1.0 (925)
- Potential type of restraints: upper-bound-parabolic (925)
- Range of distance target values: 2.64, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 57, Sequence coverage: 98.2%
- Total number of restraints: 97
- Total number of restraints per polymer type: 97
- Weight of restraints: 1.0 (97)
- Potential type of restraints: square-well-parabolic (97)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Antifungal protein, NFAP, STRUCTURE FROM CYANA 2.1, Solution structure

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Found 1 Document (0.51 seconds)

BMRB: 34170

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. NFAP, : 1 : 24 entities Detail

Experiments performed 14 experiments Detail

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NMR combined restraints 4 contents Detail