BMRBj - BMREntryMaster

Found 1 Document (0.285 seconds)

BMRB: 30886

Solution NMR Structure of PawL-Derived Peptide PLP-42

Authors

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

Assembly

PLP-42

Entity

1. PLP-42 (polymer, Thiol state: not present), 8 monomers, 952.0600 Da Detail

TFFNPVID

Formula weight

952.06 Da

Source organism

Sanvitalia procumbens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 63.4 %, Completeness (bb): 80.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	63.4 % (64 of 101)	70.6 % (36 of 51)	52.4 % (22 of 42)	75.0 % (6 of 8)
Backbone	80.4 % (37 of 46)	100.0 % (15 of 15)	66.7 % (16 of 24)	85.7 % (6 of 7)
Sidechain	55.6 % (35 of 63)	58.3 % (21 of 36)	53.8 % (14 of 26)	0.0 % (0 of 1)
Aromatic	0.0 % (0 of 20)	0.0 % (0 of 10)	0.0 % (0 of 10)
Methyl	80.0 % (8 of 10)	80.0 % (4 of 5)	80.0 % (4 of 5)

1. entity 1

TFFNPVID

Show sample condition

Sample

Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 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 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

2 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

3 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

5 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 288 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

6 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 308 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

7 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 303 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 293 K, pH 3.5, Details 2 mg/mL PLP-42, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-42	natural abundance		2 mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30886_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	OK

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr30886_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	70		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: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 8, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 44
  - ¹³C chemical shifts: 20
  - ¹⁵N chemical shifts: 6
- 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	51	36	70.6
¹³C chemical shifts	42	20	47.6
¹⁵N chemical shifts	8	6	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	15	100.0
¹³C chemical shifts	16	6	37.5
¹⁵N chemical shifts	7	6	85.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	21	58.3
¹³C chemical shifts	26	14	53.8
¹⁵N chemical shifts	1	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	4	80.0
¹³C chemical shifts	5	4	80.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	0	0.0
¹³C chemical shifts	10	0	0.0

Keywords AEP-processed, Cyclic, Orbitide, PLANT PROTEIN, PLP

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Found 1 Document (0.285 seconds)

BMRB: 30886

Sample

Experiments performed 8 experiments Detail

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Chemical shift validation 3 contents Detail