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Found 1 Document (0.235 seconds)

BMRB: 30882

Solution NMR Structure of PawL-Derived Peptide PLP-16

Authors

Payne, C.D., Rosengren, K.J.

Assembly

PLP-16

Entity

1. PLP-16 (polymer, Thiol state: not present), 8 monomers, 864.9410 Da Detail

GLFPYGPD

Formula weight

864.941 Da

Source organism

Dahlia pinnata

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 68.5 %, Completeness (bb): 75.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	68.5 % (63 of 92)	77.1 % (37 of 48)	55.3 % (21 of 38)	83.3 % (5 of 6)
Backbone	75.0 % (33 of 44)	87.5 % (14 of 16)	63.6 % (14 of 22)	83.3 % (5 of 6)
Sidechain	66.7 % (36 of 54)	71.9 % (23 of 32)	59.1 % (13 of 22)
Aromatic	0.0 % (0 of 18)	0.0 % (0 of 9)	0.0 % (0 of 9)
Methyl	100.0 % (4 of 4)	100.0 % (2 of 2)	100.0 % (2 of 2)

1. entity 1

GLFPYGPD

Show sample condition

Sample

Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

Release date

2021-03-16

Citation

Structural Characterization of the PawL-Derived Peptide Family, an Ancient Subfamily of Orbitides
Payne, C.D., Fisher, M.F., Mylne, J.S., Rosengren, K.J.
J. Nat. Prod. (2021), 84, 2914-2922, PubMed 34672199 , DOI 10.1021/acs.jnatprod.1c00672 , Abstract

Experiments performed 8 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

2 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

3 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

5 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 288 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

6 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 308 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

7 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 303 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 99.5% CD3CN, Pressure 1 atm, Temperature 293 K, pH 3.5, Details 4 mg/mL PLP-16, 99.5% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-16	natural abundance		4 mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30882_3.str
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

Content subtype: bmr30882_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	67		100.0 (chain: 1, length: 8)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 8, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 41
  - ¹³C chemical shifts: 21
  - ¹⁵N chemical shifts: 5
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	37	77.1
¹³C chemical shifts	38	21	55.3
¹⁵N chemical shifts	6	5	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	14	87.5
¹³C chemical shifts	16	8	50.0
¹⁵N chemical shifts	6	5	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	23	71.9
¹³C chemical shifts	22	13	59.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0
¹³C chemical shifts	2	2	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	0	0.0
¹³C chemical shifts	9	0	0.0

Keywords AEP-processed, PLANT PROTEIN, PLP, cyclic, orbitide

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Found 1 Document (0.235 seconds)

BMRB: 30882

Sample

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail