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BMRB: 17958

2LJT

C9L,C14L-LeuA

Authors

Sit, C.S., Lohans, C.T., van Belkum, M.J., Campbell, C.D., Miskolzie, M., Vederas, J.C.

Assembly

C9L,C14L-LeuA

Entity

1. C9L,C14L-LeuA (polymer, Thiol state: not present), 37 monomers, 3952.310 Da Detail

KYYGNGVHLT KSGLSVNWGE AFSAGVHRLA NGGNGFW

Formula weight

3952.31 Da

Source organism

Leuconostoc gelidum

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 78.9 %, Completeness (bb): 98.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.9 % (326 of 413)	77.6 % (163 of 210)	78.8 % (126 of 160)	86.0 % (37 of 43)
Backbone	98.6 % (219 of 222)	97.6 % (80 of 82)	99.0 % (102 of 103)	100.0 % (37 of 37)
Sidechain	61.8 % (136 of 220)	64.8 % (83 of 128)	61.6 % (53 of 86)	0.0 % (0 of 6)
Aromatic	0.0 % (0 of 68)	0.0 % (0 of 34)	0.0 % (0 of 32)	0.0 % (0 of 2)
Methyl	100.0 % (32 of 32)	100.0 % (16 of 16)	100.0 % (16 of 16)

1. entity

KYYGNGVHLT KSGLSVNWGE AFSAGVHRLA NGGNGFW

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

Protein Blocks Logo

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

Release date

2012-01-08

Citation

Substitution of a conserved disulfide in the type IIa bacteriocin, leucocin A, with L-leucine and L-serine residues: effects on activity and three-dimensional structure
Sit, C.S., Lohans, C.T., van Belkum, M.J., Campbell, C.D., Miskolzie, M., Vederas, J.C.
Chembiochem. (2012), 13, 35-38, PubMed 22121114 , DOI 10.1002/cbic.201100634 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 17955 released on 2012-01-08
Title (C9S, C14S)-leucocin A

Related entities 1. C9L,C14L-LeuA, : 1 : 6 : 11 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-13C HSQC

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

2 2D 1H-15N HSQC

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

3 3D HNHA

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

4 3D CBCA(CO)NH

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

5 3D HCCH-TOCSY

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

6 3D HNCO

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

7 3D HNCACB

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

8 3D 1H-13C NOESY

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

9 3D 1H-15N NOESY

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

10 3D 1H-15N TOCSY

Instrument

Varian VNMRS - 700 MHz v700

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 273 K, pH 7

#	Name	Isotope labeling	Type	Concentration
1	C9L,C14L-LeuA	[U-13C; U-15N]		0.6 mM
2	TFE	[U-2H]		90 %
3	H2O	natural abundance		10 %
4	TFA	natural abundance		0.1 %
5	DSS	natural abundance		2.6 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17958_2ljt.nef
Input source #2: Coordindates	2ljt.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-------
KYYGNGVHLTKSGLSVNWGEAFSAGVHRLANGGNGFW
|||||||||||||||||||||||||||||||||||||
KYYGNGVHLTKSGLSVNWGEAFSAGVHRLANGGNGFW

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	37	0	0	100.0

Content subtype: combined_17958_2ljt.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	324		100.0 (chain: A, length: 37)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	402 (1)	noe	100.0 (chain: A, length: 37)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	42 (42)	.	67.6 (chain: A, length: 37)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 162
  - ¹³C chemical shifts: 126
  - ¹⁵N chemical shifts: 36
- 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_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
- Total number of restraints: 397
- Weight of restraints: 1.0 (397)
- Potential type of restraints: upper-bound-parabolic (397)
- Range of distance target values: 2.83, 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_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 67.6%
- Total number of restraints: 42
- Total number of restraints per polymer type: 42
- Weight of restraints: 1.0 (42)
- Potential type of restraints: square-well-parabolic (42)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Antimicrobial peptide, Leucocin A, Mutant NMR Structure