BMRB Entry 18946

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18946
MolProbity Validation Chart

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Title:
Solution structure of the insecticidal spider-venom peptide Aps III
Deposition date:
2013-01-10
Original release date:
2013-03-25
Authors:
King, Glenn; Bende, Niraj; Mobli, Mehdi
Citation:

Citation: Bende, Niraj; Kang, Eunji; Herzig, Volker; Mobli, Mehdi; Bosmans, Frank; Nicholson, Graham; King, Glenn. "The insecticidal toxin Aps III is an atypical knottin peptide that potently blocks insect voltage-gated sodium channels"  .

Assembly members:

Assembly members:
As1a, polymer, 38 residues, 3859.327 Da.

Natural source:

Natural source:   Common Name: Spiders   Taxonomy ID: 12944   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Apomastus schlingeri

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pLic-C

Entity Sequences (FASTA):

Entity Sequences (FASTA):
As1a: SCNSKGTPCTNADECCGGKC AYNVWNCIGGGCSKTCGY

Data sets:
Data typeCount
13C chemical shifts136
15N chemical shifts40
1H chemical shifts209

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1As1a1

Entities:

Entity 1, As1a 38 residues - 3859.327 Da.

1   SERCYSASNSERLYSGLYTHRPROCYSTHR
2   ASNALAASPGLUCYSCYSGLYGLYLYSCYS
3   ALATYRASNVALTRPASNCYSILEGLYGLY
4   GLYCYSSERLYSTHRCYSGLYTYR

Samples:

sample_1: As1a, [U-100% 13C; U-100% 15N], 450 uM; sodium phosphate 20 mM; H2O 95%; D2O 5%

sample_2: As1a, [U-100% 13C; U-100% 15N], 450 uM; sodium phosphate 20 mM; D2O 100%

sample_conditions_1: pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
4D HC(CO)NHsample_1isotropicsample_conditions_1

Software:

XEASY, Bartels et al. - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

ProcheckNMR, Laskowski and MacArthur - Secondary structure assignment

MolProbity, Davis IW et al. - Analysis of stereochemical quality

TALOS, Cornilescu, Delaglio and Bax - Estimation of dihedral angles

Rowland NMR Toolkit, Hoch, Stern et al. - NMR data transformation

NMR spectrometers:

  • Bruker Avance 900 MHz

Related Database Links:

PDB
GB AAB24051
SP P49268
AlphaFold P49268

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