BMRBj - BMREntryMaster

Found 1 Document (0.268 seconds)

BMRB: 30875

Ara h 1 leader sequence, Ara h 1.0101 (25-83) A25G

Authors

Mueller, G., London, R.

Assembly

Allergen Ara h 1, clone P41B

Entity

1. Allergen Ara h 1, clone P41B (polymer, Thiol state: all disulfide bound), 59 monomers, 6722.406 Da Detail

GKSSPYQKKT ENPCAQRCLQ SCQQEPDDLK QKACESRCTK LEYDPRCVYD PRGHTGTTN

Formula weight

6722.406 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS14:SG	1:CYS47:SG
2	disulfide	sing	1:CYS18:SG	1:CYS38:SG
3	disulfide	sing	1:CYS22:SG	1:CYS34:SG

Source organism

Arachis hypogaea

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.2 %, Completeness: 68.1 %, Completeness (bb): 73.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	68.1 % (462 of 678)	67.7 % (245 of 362)	67.6 % (169 of 250)	72.7 % (48 of 66)
Backbone	73.0 % (251 of 344)	85.3 % (99 of 116)	59.8 % (104 of 174)	88.9 % (48 of 54)
Sidechain	67.2 % (262 of 390)	59.3 % (146 of 246)	87.9 % (116 of 132)	0.0 % (0 of 12)
Aromatic	57.1 % (16 of 28)	57.1 % (8 of 14)	57.1 % (8 of 14)
Methyl	93.3 % (28 of 30)	93.3 % (14 of 15)	93.3 % (14 of 15)

1. entity 1

GKSSPYQKKT ENPCAQRCLQ SCQQEPDDLK QKACESRCTK LEYDPRCVYD PRGHTGTTN

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-13C; U-15N] A1pro, 137 mM sodium chloride, 10 mM sodium phosphate, 2.7 mM potassium chloride, 0.2 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

Release date

2021-03-25

Citation

Structure, Immunogenicity, and IgE Cross-Reactivity among Walnut and Peanut Vicilin-Buried Peptides
Foo, A., Nesbit, J.B., Gipson, S., Cheng, H., Bushel, P., DeRose, E.F., Schein, C.H., Teuber, S.S., Hurlburt, B.K., Maleki, S.J., Mueller, G.A.
J. Agric. Food Chem. (2022), 70, 2389-2400, PubMed 35139305 , DOI 10.1021/acs.jafc.1c07225 , Abstract

Entries sharing articles BMRB: 3 entries Detail

  BMRB: 30870 released on 2021-03-25
    Title Jug R 2 Leader Sequence Residues 1-57
  BMRB: 30871 released on 2021-03-25
    Title Jug r 2 Leader Sequence Residues 69-111
  BMRB: 30869 released on 2021-03-06
    Title Jug R 2 N-Terminal Fragment 3

Related entities 1. Allergen Ara h 1, clone P41B, : 1 : 1 entities Detail

Interaction partners 1. Allergen Ara h 1, clone P41B, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Agilent DD2 - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.4, Details 0.5 mM [U-13C; U-15N] A1pro, 137 mM sodium chloride, 10 mM sodium phosphate, 2.7 mM potassium chloride, 0.2 uM DSS, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

2 2D 1H-13C HSQC aliphatic

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

3 2D 1H-13C HSQC

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

4 3D HNCACB

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

5 3D C(CO)NH

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

6 3D 1H-13C NOESY aromatic

Instrument

Agilent DD2 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

7 3D 1H-15N NOESY

Instrument

Agilent DD2 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

8 3D 1H-13C NOESY

Instrument

Agilent DD2 - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

9 3D H(CCO)NH

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

10 3D HCCH-TOCSY

Instrument

Agilent DD2 - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	A1pro	[U-13C; U-15N]	0.5 mM
2	sodium chloride	natural abundance	137 mM
3	sodium phosphate	natural abundance	10 mM
4	potassium chloride	natural abundance	2.7 mM
5	DSS	natural abundance	0.2 uM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30875_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:14:CYS:SG	1:47:CYS:SG	oxidized, CA 58.4542, CB 40.6521 ppm	oxidized, CA 57.736, CB 43.833 ppm	n/a
1:18:CYS:SG	1:38:CYS:SG	oxidized, CA 60.8329, CB 36.2178 ppm	oxidized, CA 56.7392, CB 37.2721 ppm	n/a
1:22:CYS:SG	1:34:CYS:SG	oxidized, CA 57.3431, CB 36.9136 ppm	oxidized, CA 61.1893, CB 35.9398 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30875_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	493		93.2 (chain: 1, length: 59)
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: 59, Sequence coverage: 93.2%
- Total number of assignments
  - ¹H chemical shifts: 277
  - ¹³C chemical shifts: 168
  - ¹⁵N chemical shifts: 48
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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	362	249	68.8
¹³C chemical shifts	250	168	67.2
¹⁵N chemical shifts	66	48	72.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	116	101	87.1
¹³C chemical shifts	118	52	44.1
¹⁵N chemical shifts	54	48	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	246	148	60.2
¹³C chemical shifts	132	116	87.9
¹⁵N chemical shifts	12	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	15	14	93.3
¹³C chemical shifts	15	14	93.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	14	8	57.1
¹³C chemical shifts	14	8	57.1

Keywords ALLERGEN, Peanut Allergen

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Found 1 Document (0.268 seconds)

BMRB: 30875

Sample

Entries sharing articles BMRB: 3 entries Detail

Related entities 1. Allergen Ara h 1, clone P41B, : 1 : 1 entities Detail

Interaction partners 1. Allergen Ara h 1, clone P41B, : 2 interactors Detail

Experiments performed 10 experiments Detail

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Chemical shift validation 3 contents Detail