BMRBj - BMREntryMaster

Found 1 Document (0.88 seconds)

BMRB: 34281

6GQ9

Solution structure of the hazel allergen Cor a 1.0401

Authors

Jacob, T.P., Schweimer, K., Seutter von Loetzen, C., Woehrl, B.M.

Assembly

Major allergen Cor a 1.0401

Entity

1. Major allergen Cor a 1.0401 (polymer), 161 monomers, 17580.85 Da Detail

MGVFCYEDEA TSVIPPARLF KSFVLDADNL IPKVAPQHFT SAENLEGNGG PGTIKKITFA EGNEFKYMKH KVEEIDHANF KYCYSIIEGG PLGHTLEKIS YEIKMAAAPH GGGSILKITS KYHTKGNASI NEEEIKAGKE KAAGLFKAVE AYLLAHPDAY C

Formula weight

17580.85 Da

Source organism

Corylus avellana

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.7 %, Completeness: 79.4 %, Completeness (bb): 86.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.4 % (1475 of 1857)	77.9 % (749 of 962)	80.5 % (591 of 734)	83.9 % (135 of 161)
Backbone	86.4 % (821 of 950)	85.4 % (281 of 329)	86.5 % (405 of 468)	88.2 % (135 of 153)
Sidechain	74.5 % (784 of 1053)	73.9 % (468 of 633)	76.7 % (316 of 412)	0.0 % (0 of 8)
Aromatic	40.7 % (70 of 172)	55.8 % (48 of 86)	25.6 % (22 of 86)
Methyl	91.6 % (152 of 166)	90.4 % (75 of 83)	92.8 % (77 of 83)

1. entity 1

MGVFCYEDEA TSVIPPARLF KSFVLDADNL IPKVAPQHFT SAENLEGNGG PGTIKKITFA EGNEFKYMKH KVEEIDHANF KYCYSIIEGG PLGHTLEKIS YEIKMAAAPH GGGSILKITS KYHTKGNASI NEEEIKAGKE KAAGLFKAVE AYLLAHPDAY C

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6GQ9, Strand ID: A Detail

Release date

2019-06-09

Citation

Identification of a natural ligand of the hazel allergen Cor a 1
Jacob, T., von Loetzen, C.S., Reuter, A., Lacher, U., Schiller, D., Schobert, R., Mahler, V., Vieths, S., Rosch, P., Schweimer, K., Wohrl, B.M.
Sci. Rep. (2019), 9, 8714-8714, PubMed 31213622 , DOI 10.1038/s41598-019-44999-2 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 34383 released on 2019-09-25
Title Solution structure of birch pollen allergen Bet v 1a

Related entities 1. Major allergen Cor a 1.0401, : 1 : 2 : 196 entities Detail

Experiments performed 17 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 0.6 mM [U-13C; U-15N] Cor a 1.0401, 2 mM DTT, 10 mM sodium phosphate, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

3 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

4 3D HNCA

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

5 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

6 3D HN(CO)CA

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

7 3D HN(COCA)CB

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

9 3D (H)NNH NOESY HSQC

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

10 3D 1H-13C NOESY

Instrument

Bruker Avance - na MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

11 3D C(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

12 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

13 3D CCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

14 3D HBHA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

15 3D (H)CCH-NOESY HSQC

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

16 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

17 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	Cor a 1.0401	[U-13C; U-15N]	0.6 mM
2	DTT	natural abundance	2 mM
3	sodium phosphate	natural abundance	10 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34281_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: bmr34281_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1595		87.0 (chain: 1, length: 161)
1	Chemical shift references	chem_shift_reference_1	OK	2		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 161, Sequence coverage: 87.0%
- Total number of assignments
  - ¹H chemical shifts: 896
  - ¹³C chemical shifts: 572
  - ¹⁵N chemical shifts: 127
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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	962	738	76.7
¹³C chemical shifts	734	572	77.9
¹⁵N chemical shifts	162	127	78.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	329	275	83.6
¹³C chemical shifts	322	259	80.4
¹⁵N chemical shifts	153	127	83.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	633	463	73.1
¹³C chemical shifts	412	313	76.0
¹⁵N chemical shifts	9	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	79	91.9
¹³C chemical shifts	86	81	94.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	86	46	53.5
¹³C chemical shifts	86	20	23.3

Keywords ALLERGEN, Bet v 1 homologue, PR-10 allergen, hydrophobic pocket

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Found 1 Document (0.88 seconds)

BMRB: 34281

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Major allergen Cor a 1.0401, : 1 : 2 : 196 entities Detail

Experiments performed 17 experiments Detail

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Chemical shift validation 3 contents Detail