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BMRB: 16943

2KYA

Solution structure of the leader sequence of the patellamide precursor peptide, PatE1-34

Authors

Houssen, W.E., Wright, S.H., Kalverda, A.P., Thompson, G.S., Kelly, S.M., Jaspars, M.

Assembly

PatE1-34

Entity

1. PatE1-34 (polymer, Thiol state: all free), 34 monomers, 3706.226 Da Detail

MNKKNILPQQ GQPVIRLTAG QLSSQLAELS EEAL

Formula weight

3706.226 Da

Source organism

Lissoclinum patella

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 90.1 %, Completeness (bb): 95.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	90.1 % (191 of 212)	90.1 % (191 of 212)
Backbone	95.6 % (65 of 68)	95.6 % (65 of 68)
Sidechain	87.5 % (126 of 144)	87.5 % (126 of 144)
Methyl	100.0 % (22 of 22)	100.0 % (22 of 22)

1. PatE1-34

MNKKNILPQQ GQPVIRLTAG QLSSQLAELS EEAL

Show sample condition

Sample

Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

Protein Blocks Logo

Calculated from 14 models in PDB: 2KYA, Strand ID: A Detail

Release date

2015-04-22

Citation

Solution structure of the leader sequence of the patellamide precursor peptide, PatE1-34
Houssen, W.E., Wright, S.H., Kalverda, A.P., Thompson, G.S., Kelly, S.M., Jaspars, M.
Chembiochem. (2010), 11, 1867-1873, PubMed 20715266 , DOI 10.1002/cbic.201000305 , Abstract

Related entities 1. PatE1-34, : 1 : 3 : 4 entities Detail

Experiments performed 7 experiments Detail

1 2D 1H-1H WCOSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

2 2D 1H-1H TOCSY 40ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

3 2D 1H-1H NOESY 60ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

4 2D 1H-1H TOCSY 80ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

5 D 1H-1H NOESY 120ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

6 D 1H-1H NOESY 200ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

7 D 1H-1H NOESY 300ms mix

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system trifluoroethanol/water, Pressure 1 atm, Temperature 298 (±0.1) K, pH 5.7 (±0.05), Details 50% TFE-d2 - 50% H2O sample

#	Name	Isotope labeling	Type	Concentration
1	H2O	natural abundance		50 (±1.0) %
2	TFE	[U-100% 2H]		50 (±1.0) %
3	sodium chloride	natural abundance		100 (±1.0) mM
4	sodium phosphate	natural abundance		20 (±1.0) mM
5	PatE1-34	natural abundance		1 (±0.1) mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_16943_2kya.nef
Input source #2: Coordindates	2kya.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----
MNKKNILPQQGQPVIRLTAGQLSSQLAELSEEAL
||||||||||||||||||||||||||||||||||
MNKKNILPQQGQPVIRLTAGQLSSQLAELSEEAL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	34	0	0	100.0

Content subtype: combined_16943_2kya.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	OK	212		100.0 (chain: A, length: 34)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	619 (1)	noe	100.0 (chain: A, length: 34)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 212
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 100.0%
- Total number of restraints: 609
- Weight of restraints: 1.0 (609)
- Potential type of restraints: square-well-parabolic (609)
- Range of distance target values: 1.63, 3.4 (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

Keywords Cyclic peptides, PatE, Patellamides, Prochloron, ribosomal peptide synthetase