BMRB Entry 50488

Title:
1H and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in aqueous solution
Deposition date:
2020-09-30
Original release date:
2021-08-11
Authors:
Chaves-Arquero, Belen; Jimenez, M. Angeles
Citation:

Citation: Sandin, Daniel; Valle, Javier; Chaves-Arquero, Belen; Prats-Ejarque, Guillem; Larrosa, Maria-Nieves; Gonzalez, Juan; Jimenez, M. Angeles; Boix, Ester; Andreu, David; Torrent, Marc. "Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability"  J. Med. Chem. 64, 11472-11482 (2021).
PubMed: 34342438

Assembly members:

Assembly members:
entity_1, polymer, 31 residues, 3505.15 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XXFTXAQWFAIQHISPXTIA MXAINNYXWXX

Data sets:
Data typeCount
13C chemical shifts234
1H chemical shifts474

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1[D-Orn1,D-Pro2]-Orn-hECP301

Entities:

Entity 1, [D-Orn1,D-Pro2]-Orn-hECP30 31 residues - 3505.15 Da.

X1 and P2 are D-aminoacids X1 is D-Orn1 P2 is D-Pro2

1   ORDDPRPHETHRORNALAGLNTRPPHEALA
2   ILEGLNHISILESERPROORNTHRILEALA
3   METORNALAILEASNASNTYRORNTRPORN
4   NH2

Samples:

sample_1: [D-Orn1,D-Pro2]-Orn-hECP30 1 mM; H2O 90 v/v; D2O, [U-100% 2H], 10 v/v; DSS 0.1 mM

sample_2: [D-Orn1,D-Pro2]-Orn-hECP30 1 mM; D2O, [U-100% 2H], 100%; DSS 0.1 mM

sample_conditions_1: pH: 4.4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 4.4; pressure: 1 atm; temperature: 278 K

Experiments:

NameSampleSample stateSample conditions
1D 1Hsample_1isotropicsample_conditions_2
2D 1H-1H COSYsample_1isotropicsample_conditions_2
2D 1H-1H TOCSYsample_1isotropicsample_conditions_2
2D 1H-1H NOESYsample_1isotropicsample_conditions_2
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_2
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_2
1D 1Hsample_2isotropicsample_conditions_2
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2
2D 1H-1H NOESYsample_2isotropicsample_conditions_2
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_2
1D 1Hsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
1D 1Hsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1

Software:

TOPSPIN - collection, processing

SPARKY - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker Avance 600 MHz