BMRBj - BMREntryMaster

Found 1 Document (2.059 seconds)

BMRB: 34454

8OTF

A New Structural Model of Abeta(1-40) Fibrils

Authors

Bertini, I., Gonnelli, L., Luchinat, C., Mao, J., Nesi, A.

Assembly

Amyloid beta A4 protein

Entity

1. Amyloid beta A4 protein (polymer, Thiol state: not present), 40 monomers, 4329.801 × 16 Da Detail

DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV

Total weight

69276.81 Da

Max. entity weight

4329.801 Da

Source organism

Exptl. method

solid-state NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.5 %, Completeness: 85.5 %, Completeness (bb): 96.8 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	85.5 % (188 of 220)	84.7 % (150 of 177)	88.4 % (38 of 43)
Backbone	96.8 % (149 of 154)	97.4 % (111 of 114)	95.0 % (38 of 40)
Sidechain	72.0 % (72 of 100)	74.2 % (72 of 97)	0.0 % (0 of 3)
Aromatic	8.0 % (2 of 25)	8.0 % (2 of 25)
Methyl	100.0 % (23 of 23)	100.0 % (23 of 23)

1. entity 1

DAEFRHDSGY EVHHQKLVFF AEDVGSNKGA IIGLMVGGVV

Show sample condition

Sample

Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

Protein Blocks Logo

Calculated from 4 models in PDB: 6TI5, Strand ID: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P Detail

Release date

2020-07-13

Citation 1

A new structural model of Aβ40 fibrils
Bertini, I., Gonnelli, L., Luchinat, C., Mao, J., Nesi, A.
J. Am. Chem. Soc. (2011), 133, 16013-16022, PubMed 21882806 , DOI 10.1021/ja2035859 , Abstract

Show more 1 citaion

Citation 2

Mixing Aβ(1-40) and Aβ(1-42) peptides generates unique amyloid fibrils
Cerofolini, L., Ravera, E., Bologna, S., Wiglenda, T., Boddrich, A., Bettina, P., Benilova, I., Korsak, M., Gallo, G., Rizzo, D., Gonnelli, L., Fragai, M., De Strooper, B., Wanker, E.E., Luchinat, C.
Chem. Commun. (Camb). (2020), 56, 8830-8833, PubMed 32749391 , DOI 10.1039/d0cc02463e , Abstract

Hide non-primary 1 citaion

Related entities 1. Amyloid beta A4 protein, : 1 : 91 : 5 : 9 : 12 entities Detail

Interaction partners 1. Amyloid beta A4 protein, : 95 interactors Detail

More details for 95 interactors identified by 54 citations

Experiments performed 9 experiments Detail

1 2D 15N-13C NCA

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

2 2D 15N-13C NCO

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

3 3D NCACX

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

4 3D NCOCX

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

5 3D CANCO

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

6 2D 13C-13C DARR (<100 ms)

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

7 2D 15N-13C PAIN

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

8 2D 13C-13C DARR/PDSD (>100 ms)

Instrument

Bruker AVANCE II - 700 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

9 2D 13C-13C PAR (10-15 ms)

Instrument

Bruker AVANCE III - 850 MHz

Sample

State anisotropic, Solvent system H2O, Pressure 1 atm, Temperature 283 K, pH 8.5, Details 100 uM [U-100% 13C; U-100% 15N] Amyloid beta peptide 1-40, 50 mM ammonium acetate, H2O

#	Name	Isotope labeling	Type	Concentration
1	Amyloid beta peptide 1-40	[U-100% 13C; U-100% 15N]		100 uM
2	ammonium acetate	natural abundance		50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34454_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: bmr34454_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	197		97.5 (chain: 1, length: 40)
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: 40, Sequence coverage: 97.5%
- Total number of assignments
  - ¹³C chemical shifts: 159
  - ¹⁵N chemical shifts: 38
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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

Keywords Alzheimer's disease, amyloid beta peptides, protein fibril, supramolecular assembly