BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 34763

Title: Molecular structure of Cu(II)-bound amyloid-beta monomer implicated in inhibition of peptide self-assembly in Alzheimer's disease   PubMed: 36465548

Deposition date: 2022-10-06 Original release date: 2023-01-27

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

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).

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

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

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

Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV

Data sets:
Data typeCount
13C chemical shifts90
15N chemical shifts38
1H chemical shifts33

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 40 residues - 4335.852 Da.

1   ASPALAGLUPHEARGHISASPSERGLYTYR
2   GLUVALHISHISGLNLYSLEUVALPHEPHE
3   ALAGLUASPVALGLYSERASNLYSGLYALA
4   ILEILEGLYLEUMETVALGLYGLYVALVAL

Entity 2, unit_2 - Cu - 63.546 Da.

1   CU

Samples:

sample_1: HEPES 10 mM; D2O, D2, 10%; copper 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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_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 shifts
SPARKY: Backbone or all simulated shifts