BMRB Entry 30711

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30711
MolProbity Validation Chart

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Title:
NMR Solution Structure of Excelsatoxin A
Deposition date:
2020-01-09
Original release date:
2020-09-28
Authors:
Harvey, P.; Durek, T.; Craik, D.
Citation:

Citation: Gilding, Edward; Jami, Sina; Deuis, Jennifer; Israel, Mathilde; Harvey, Peta; Poth, Aaron; Rehm, Fabian; Stow, Jennifer; Robinson, Samuel; Yap, Kuok; Brown, Darren; Hamilton, Brett; Andersson, David; Craik, David; Vetter, Irina; Durek, Thomas. "Neurotoxic peptides from the venom of the giant Australian stinging tree"  Sci. Adv. 6, .-. (2020).
PubMed: 32938666

Assembly members:

Assembly members:
entity_1, polymer, 36 residues, 3888.710 Da.

Natural source:

Natural source:   Common Name: Dendrocnide excelsa   Taxonomy ID: 647263   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Dendrocnide excelsa

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: LPRCDSPFCSLFRIGLCGDK CTCVPLPIFGLCVPDV

Data sets:
Data typeCount
13C chemical shifts89
15N chemical shifts28
1H chemical shifts239

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 36 residues - 3888.710 Da.

1   LEUPROARGCYSASPSERPROPHECYSSER
2   LEUPHEARGILEGLYLEUCYSGLYASPLYS
3   CYSTHRCYSVALPROLEUPROILEPHEGLY
4   LEUCYSVALPROASPVAL

Samples:

sample_1: peptide 1.0 ± 0.1 mM

sample_2: peptide 1 ± 0.1 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 3.0; 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-1H ECOSYsample_2isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Bruker AVANCE NEO 900 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks