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BMRB: 16149

2KEH

Plantaricin K in TFE

Authors

Rogne, P., Haugen, M., Nissen-Meyer, J., Kristiansen, P.

Assembly

PlnK

Entity

1. PlnK (polymer, Thiol state: not present), 32 monomers, 3502.901 Da Detail

RRSRKNGIGY AIGYAFGAVE RAVLGGSRDY NK

Formula weight

3502.901 Da

Source organism

Lactiplantibacillus plantarum

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 89.2 %, Completeness (bb): 85.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	89.2 % (321 of 360)	98.9 % (187 of 189)	75.2 % (103 of 137)	91.2 % (31 of 34)
Backbone	85.4 % (164 of 192)	98.6 % (69 of 70)	73.3 % (66 of 90)	90.6 % (29 of 32)
Sidechain	93.3 % (181 of 194)	99.2 % (118 of 119)	83.6 % (61 of 73)	100.0 % (2 of 2)
Aromatic	76.5 % (26 of 34)	100.0 % (17 of 17)	52.9 % (9 of 17)
Methyl	96.4 % (27 of 28)	100.0 % (14 of 14)	92.9 % (13 of 14)

1. PlnK

RRSRKNGIGY AIGYAFGAVE RAVLGGSRDY NK

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 2KEH, Strand ID: A Detail

Release date

2009-06-24

Citation

Three-dimensional structure of the two-peptide bacteriocin plantaricin JK
Rogne, P., Haugen, C., Fimland, G., Nissen-Meyer, J., Kristiansen, P.
Peptides (2009), 30, 1613-1621, PubMed 19538999 , DOI 10.1016/j.peptides.2009.06.010 , Abstract

Related entities 1. PlnK, : 1 : 1 : 4 entities Detail

Experiments performed 6 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

2 2D 1H-1H COSY

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

3 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

4 2D DQF-COSY

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

5 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

6 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz Avance II UiO Bruker Avance II University of Oslo Cryoprobe

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 312 K, pH 2.5, Details PlnK in TFE

#	Name	Isotope labeling	Type	Concentration
1	PlnK	natural abundance		1 mM
2	TFE	[U-99% 2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		0.2 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_16149_2keh.nef
Input source #2: Coordindates	2keh.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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--
RRSRKNGIGYAIGYAFGAVERAVLGGSRDYNK
||||||||||||||||||||||||||||||||
RRSRKNGIGYAIGYAFGAVERAVLGGSRDYNK

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	32	0	0	100.0

Content subtype: combined_16149_2keh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	331		100.0 (chain: A, length: 32)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	494 (1)	noe	100.0 (chain: A, length: 32)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_4	OK	32 (32)	.	62.5 (chain: A, length: 32)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 187
  - ¹³C chemical shifts: 113
  - ¹⁵N chemical shifts: 31
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 100.0%
- Total number of restraints: 494
- Weight of restraints: 1.0 (494)
- Potential type of restraints: upper-bound-parabolic (494)
- Range of distance target values: 2.69, 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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 32, Sequence coverage: 62.5%
- Total number of restraints: 32
- Total number of restraints per polymer type: 32
- Weight of restraints: 1.0 (32)
- Potential type of restraints: square-well-parabolic (32)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Peptide, Protein