BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 30357

Title: Solution structure of de novo macrocycle design8.2   PubMed: 29242347

Deposition date: 2017-10-25 Original release date: 2017-12-26

Authors: Shortridge, M.; Hosseinzadeh, P.; Pardo-Avila, F.; Varani, G.; Baker, B.

Citation: Hosseinzadeh, P.; Bhardwaj, G.; Mulligan, V.; Shortridge, M.; Craven, T.; Pardo-Avila, F.; Rettie, S.; Kim, D.; Silva, D.; Ibrahim, Y.; Webb, I.; Cort, J.; Adkins, J.; Varani, G.; Baker, D.. "Comprehensive computational design of ordered peptide macrocycles."  Science 358, 1461-1466 (2017).

Assembly members:
entity_1, polymer, 8 residues, 1040.133 Da.

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

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: XQXXRXPQ

Data sets:
Data typeCount
15N chemical shifts9
1H chemical shifts56

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 8 residues - 1040.133 Da.

1   DARGLNDPRDGNARGDGLPROGLN

Samples:

sample_1: Design8.2 5 mg/mL; glycerol, [U-2H], 5%

sample_conditions_1: ionic strength: 0 Not defined; pH: 5.5; pressure: 1 atm; temperature: 278 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

gromacs v2016.1, Abraham - refinement

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - structure calculation

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker DRX 500 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts