BMRB Entry 53129

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53129

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Title:
The clinical drug candidate anle138b binds predominantly to a central cavity in lipidic Ab40 fibrils and modulates fibril formation.
Deposition date:
2025-05-07
Original release date:
2025-10-08
Authors:
Han, Mookyoung; Frieg, Benedikt; Matthes, Dirk; Leonov, Andrei; Ryazanov, Sergey; Giller, Karin; Nimerovsky, Evgeny; Stampolaki, Marianna; Xue, Kai; Overkamp, Kerstin; Dienemann, Christian; Riedel, Dietmar; Giese, Armin; Becker, Stefan; de Groot, Bert; Schroder, Gunnar; Andreas, Loren; Griesinger, Christian
Citation:

Citation: Han, Mookyoung; Frieg, Benedikt; Matthes, Dirk; Leonov, Andrei; Ryazanov, Sergey; Giller, Karin; Nimerovsky, Evgeny; Stampolaki, Marianna; Xue, Kai; Overkamp, Kerstin; Dienemann, Christian; Riedel, Dietmar; Giese, Armin; Becker, Stefan; de Groot, Bert; Schroder, Gunnar; Andreas, Loren; Griesinger, Christian. "Anle138b binds predominantly to the central cavity in lipidic A\u03b2\u2084\u2080 fibrils and modulates fibril formation"  Nat. Commun. 16, 8850-8850 (2025).
PubMed: 41044155

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, Formula weight is not available
entity_2, non-polymer, Formula weight is not available

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   Vector: pET32a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV

Data sets:
Data typeCount

Time Domain Data

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1L1 AB40 fibril1
2Anle138b2

Entities:

Entity 1, L1 AB40 fibril 40 residues - Formula weight is not available

1   ASPALAGLUPHEARGHISASPSERGLYTYR
2   GLUVALHISHISGLNLYSLEUVALPHEPHE
3   ALAGLUASPVALGLYSERASNLYSGLYALA
4   ILEILEGLYLEUMETVALGLYGLYVALVAL

Entity 2, Anle138b - C16H11BrN2O2 - Formula weight is not available

1   1

Samples:

sample_1: amyloid beta 1-40 fibril_N, [U-100% 15N], 2 mM; amyloid beta 1-40 fibril_C, [U-100% 13C], 2 mM; amyloid beta 1-40 fibril_CN, [U-100% 13C; U-100% 15N], 2 mM; amyloid beta 1-40 fibril_DCN, [U-100% 13C; U-100% 15N; U-80% 2H], 2 mM; Anle138b_N, [U-100% 15N], 2.4 mM; ILE_amyloid beta 1-40 fibril_CN, [U-13C; U-15N; Ile], 2 mM; LYS_amyloid beta 1-40 fibril_CN, [U-13C; U-15N; Iys], 2 mM

sample_conditions_1: pH: 6.5; temperature: 235 K

Experiments:

NameSampleSample stateSample conditions
3D H(H)NHsample_1isotropicsample_conditions_1
3D hCANH_0sample_1isotropicsample_conditions_1
3D hCANH_1sample_1isotropicsample_conditions_1
3D hCANH_2sample_1isotropicsample_conditions_1
3D hCANH_3sample_1isotropicsample_conditions_1
3D hCANH_4sample_1isotropicsample_conditions_1
2D NHHC-post-C13Usample_1isotropicsample_conditions_1
2D NHHC-post-ILEsample_1isotropicsample_conditions_1
2D NHHC-post-LYSsample_1isotropicsample_conditions_1
2D NHHC-pre-C13Usample_1isotropicsample_conditions_1
2D NHHC-pre-ILEsample_1isotropicsample_conditions_1
2D NHHC-pre-LYSsample_1isotropicsample_conditions_1
2D 13C-13C DARR_wosample_1isotropicsample_conditions_1
2D 13C-13C DARR_postsample_1isotropicsample_conditions_1

Software:

CcpNMR - chemical shift assignment

TOPSPIN - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 800 MHz
  • Bruker NEO 850 MHz
  • Bruker AVANCE III 600 MHz