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BMRB: 17955

2LJQ

(C9S, C14S)-leucocin A

Authors

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

Assembly

(C9S, C14S)-leucocin A

Entity

1. (C9S, C14S)-leucocin A (polymer, Thiol state: not present), 37 monomers, 3900.150 Da Detail

KYYGNGVHST KSGSSVNWGE AFSAGVHRLA NGGNGFW

Formula weight

3900.15 Da

Source organism

Escherichia coli

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 88.3 %, Completeness (bb): 98.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	88.3 % (354 of 401)	88.7 % (181 of 204)	85.1 % (131 of 154)	97.7 % (42 of 43)
Backbone	98.2 % (218 of 222)	97.6 % (80 of 82)	99.0 % (102 of 103)	97.3 % (36 of 37)
Sidechain	79.3 % (165 of 208)	82.8 % (101 of 122)	72.5 % (58 of 80)	100.0 % (6 of 6)
Aromatic	38.2 % (26 of 68)	41.2 % (14 of 34)	31.3 % (10 of 32)	100.0 % (2 of 2)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. entity

KYYGNGVHST KSGSSVNWGE AFSAGVHRLA NGGNGFW

Show sample condition

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

Protein Blocks Logo

Calculated from 20 models in PDB: 2LJQ, 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

Related entities 1. (C9S, C14S)-leucocin A, : 1 : 6 : 6 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-13C HSQC

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

2 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz i600

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

3 3D HNHA

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

4 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz i600

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

5 3D HCCH-TOCSY

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

6 3D HNCO

Instrument

Varian INOVA - 600 MHz i600

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

7 3D HNCACB

Instrument

Varian INOVA - 600 MHz i600

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

9 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

10 3D 1H-15N TOCSY

Instrument

Varian INOVA - 800 MHz NANUC

Sample

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

#	Name	Isotope labeling	Type	Concentration
1	peptide	[U-99% 13C; U-99% 15N]		0.5 mM
2	DSS	natural abundance		100 uM
3	trifluoroethanol	natural abundance
4	H2O	natural abundance

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17955_2ljq.nef
Input source #2: Coordindates	2ljq.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-------
KYYGNGVHSTKSGSSVNWGEAFSAGVHRLANGGNGFW
|||||||||||||||||||||||||||||||||||||
KYYGNGVHSTKSGSSVNWGEAFSAGVHRLANGGNGFW

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_17955_2ljq.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	362		100.0 (chain: A, length: 37)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	461 (1)	noe	100.0 (chain: A, length: 37)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	34 (34)	.	73.0 (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: 184
  - ¹³C chemical shifts: 135
  - ¹⁵N chemical shifts: 43
- 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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
- Total number of restraints: 461
- Weight of restraints: 1.0 (461)
- Potential type of restraints: upper-bound-parabolic (461)
- Range of distance target values: 2.82, 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: 73.0%
- Total number of restraints: 34
- Total number of restraints per polymer type: 34
- Weight of restraints: 1.0 (34)
- Potential type of restraints: square-well-parabolic (34)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords alpha helix