BMRB Entry 34650

Title:
NMR structure of human ACE2 21-42 fragment in HFIP/water 50/50 v/v
Deposition date:
2021-07-14
Original release date:
2022-07-21
Authors:
Santoro, A.; Buonocore, M.; Grimaldi, M.; D'Ursi, A.M.
Citation:

Citation: Buonocore, Michela; Santoro, Angelo; Grimaldi, Manuela; Covelli, Verdiana; Firoznezhad, Mohammad; Rodriquez, Manuela; Santin, Matteo; D'Ursi, Anna Maria. "Structural analysis of a simplified model reproducing SARS-CoV-2 S RBD/ACE2 binding site"  Heliyon 8, e11568-e11568 (2022).
PubMed: 36406731

Assembly members:

Assembly members:
entity_1, polymer, 22 residues, 2718.941 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: IEEQAKTFLDKFNHEAEDLF YQ

Data sets:
Data typeCount
13C chemical shifts55
1H chemical shifts147

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 22 residues - 2718.941 Da.

1   ILEGLUGLUGLNALALYSTHRPHELEUASP
2   LYSPHEASNHISGLUALAGLUASPLEUPHE
3   TYRGLN

Samples:

sample_1: ACE(21-42) 2.5 mM; H2O 40 % v/v; D2O, [U-100% 2H], 10 % v/v; Hexafluoroisopropanol 50 v/v

sample_conditions_1: ionic strength: 0 Not defined; pH: 2.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

NMRFAM-SPARKY, Lee - chemical shift assignment, peak picking

TALOS-N, Bax - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

NMR spectrometers:

  • Bruker AVANCE II 500 MHz