BMRB Entry 51009

Name: A novel in vitro Ab40 polymorph, which was used to study the PET agent flutemetamol binding to Ab40.
Published: 2022-02-25

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51009

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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:

A novel in vitro Ab40 polymorph, which was used to study the PET agent flutemetamol binding to Ab40.

Deposition date:

2021-07-06

Original release date:

2022-02-25

Authors:

Duan, Pu; Chen, Kelly; Wijegunawardena, Gayani; Dregni, Aurelio; Wang, Harrison; Wu, Haifan; Hong, Mei

Citation:

Citation: Duan, Pu; Chen, Kelly; Wijegunawardena, Gayani; Dregni, Aurelio; Wang, Harrison; Wu, Haifan; Hong, Mei. "Binding Sites of a Positron Emission Tomography Imaging Agent in Alzheimer's beta-Amyloid Fibrils Studied Using 19 F Solid-State NMR" J. Am. Chem. Soc. 144, 1416-1430 (2022).
PubMed: 35015530

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, Formula weight is not available

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: BL21(DE3)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
13C chemical shifts	178
15N chemical shifts	47

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Ab40, major form	1
2	Ab40, minor form	1

Entities:

Entity 1, Ab40, major form 40 residues - Formula weight is not available

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

Samples:

sample_1: Amyloid beta 1-40, [U-100% 13C; U-100% 15N], 5 mg; Flutemetamol 30 ug

sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 287 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 13C-detected NCA	sample_1	isotropic	sample_conditions_1
2D 13C-detected CORD	sample_1	isotropic	sample_conditions_1
3D NCACX	sample_1	isotropic	sample_conditions_1
3D NCOCX	sample_1	isotropic	sample_conditions_1
3D CONCA	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - collection, processing

TALOS-N - structure solution

SPARKY - chemical shift assignment

HADDOCK - refinement

NMR spectrometers:

Bruker AVANCE III 800 MHz
Bruker AVANCE III 600 MHz

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