BMRBj - BMREntryMaster

Found 1 Document (0.219 seconds)

BMRB: 30885

Solution NMR Structure of PawL-Derived Peptide PLP-38

Authors

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

Assembly

PLP-38

Entity

1. PLP-38 (polymer, Thiol state: not present), 7 monomers, 823.8893 Da Detail

GLYPYPD

Formula weight

823.8893 Da

Source organism

Rudbeckia hirta

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 73.8 %, Completeness (bb): 73.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	73.8 % (62 of 84)	88.6 % (39 of 44)	57.1 % (20 of 35)	60.0 % (3 of 5)
Backbone	73.7 % (28 of 38)	92.3 % (12 of 13)	65.0 % (13 of 20)	60.0 % (3 of 5)
Sidechain	76.9 % (40 of 52)	87.1 % (27 of 31)	61.9 % (13 of 21)
Aromatic	25.0 % (4 of 16)	50.0 % (4 of 8)	0.0 % (0 of 8)
Methyl	100.0 % (4 of 4)	100.0 % (2 of 2)	100.0 % (2 of 2)

1. entity 1

GLYPYPD

Show sample condition

Sample

Solvent system 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	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 50% H2O/50% CD3CN, Pressure 1 atm, Temperature 298 K, pH 3.5, Details 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 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 4 mg/mL PLP-38, 50% H2O/50% CD3CN

#	Name	Isotope labeling	Type	Concentration
1	PLP-38	natural abundance		4 mg/mL

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30885_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: bmr30885_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	66		100.0 (chain: 1, length: 7)
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: 7, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 43
  - ¹³C chemical shifts: 20
  - ¹⁵N chemical shifts: 3
- 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	44	39	88.6
¹³C chemical shifts	35	20	57.1
¹⁵N chemical shifts	5	3	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	12	92.3
¹³C chemical shifts	14	7	50.0
¹⁵N chemical shifts	5	3	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	31	27	87.1
¹³C chemical shifts	21	13	61.9

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	8	4	50.0
¹³C chemical shifts	8	0	0.0

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

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.219 seconds)

BMRB: 30885

Sample

Experiments performed 8 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 3 contents Detail