BMRB Entry 34762

Name: Molecular structure of Cu(II)-bound amyloid-beta monomer implicated in inhibition of peptide self-assembly in Alzheimer&#039;s disease
Published: 2023-01-31

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PDB ID: 8b9q
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34762
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Molecular structure of Cu(II)-bound amyloid-beta monomer implicated in inhibition of peptide self-assembly in Alzheimer's disease

Deposition date:

2022-10-06

Original release date:

2023-01-31

Authors:

Abelein, A.; Ciofi-Baffoni, S.; Kumar, R.; Giachetti, A.; Piccioli, M.; Biverstal, H.

Citation:

Citation: Abelein, A.; Ciofi-Baffoni, S.; Morman, C.; Kumar, R.; Giachetti, A.; Piccioli, M.; Biverstal, H.. "Molecular Structure of Cu(II)-Bound Amyloid-beta Monomer Implicated in Inhibition of Peptide Self-Assembly in Alzheimer's Disease." JACS Au. 2, 2571-2584 (2022).
PubMed: 36465548

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, 4335.852 Da.
entity_CU, non-polymer, 63.546 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	90
15N chemical shifts	38
1H chemical shifts	33

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 40 residues - 4335.852 Da.

1	ASP	ALA	GLU	PHE	ARG	HIS	ASP	SER	GLY	TYR
2	GLU	VAL	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE
3	ALA	GLU	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA
4	ILE	ILE	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL

Entity 2, unit_2 - Cu - 63.546 Da.

1

CU

Samples:

sample_1: HEPES, no, 10 mM; D2O, D2, 10%; copper, no, 100 uM; amyloid beta, [U-100% 13C; U-100% 15N], 75 uM

sample_conditions_1: ionic strength: 10 mM; pH: 7.2; pressure: 1013.25 mbar; temperature: 281 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

NMRFAM-SPARKY, Lee, Tonelli and Markley - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE 950 MHz
Bruker AVANCE 700 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

1	ASP	ALA	GLU	PHE	ARG	HIS	ASP	SER	GLY	TYR
2	GLU	VAL	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE
3	ALA	GLU	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA
4	ILE	ILE	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL

1	ASP	ALA	GLU	PHE	ARG	HIS	ASP	SER	GLY	TYR
2	GLU	VAL	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE
3	ALA	GLU	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA
4	ILE	ILE	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL

1	ASP	ALA	GLU	PHE	ARG	HIS	ASP	SER	GLY	TYR
2	GLU	VAL	HIS	HIS	GLN	LYS	LEU	VAL	PHE	PHE
3	ALA	GLU	ASP	VAL	GLY	SER	ASN	LYS	GLY	ALA
4	ILE	ILE	GLY	LEU	MET	VAL	GLY	GLY	VAL	VAL