BMRB Entry 30160

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30160
MolProbity Validation Chart

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Title:
Solution structure of a triple mutant of HwTx-IV - a potent blocker of Nav1.7
Deposition date:
2016-08-25
Original release date:
2017-08-31
Authors:
Rahnama, S.; Sharma, G.; Mobli, M.
Citation:

Citation: Rahnama, Sassan; Deuis, Jennifer; Cardoso, Fernanda; Ramanujam, Venkatraman; Lewis, Richard; Rash, Lachlan; King, Glenn; Vetter, Irina; Mobli, Mehdi. "The structure, dynamics and selectivity profile of a NaV1.7 potency-optimised huwentoxin-IV variant"  PLoS One 12, e0173551-e0173551 (2017).
PubMed: 28301520

Assembly members:

Assembly members:
entity_1, polymer, 35 residues, 3999.777 Da.

Natural source:

Natural source:   Common Name: Chinese bird spider   Taxonomy ID: 29017   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Haplopelma schmidti

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GCLGIFKACNPSNDQCCKSS KLVCSRKTRWCKWQI

Data sets:
Data typeCount
13C chemical shifts153
15N chemical shifts41
1H chemical shifts245

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 35 residues - 3999.777 Da.

1   GLYCYSLEUGLYILEPHELYSALACYSASN
2   PROSERASNASPGLNCYSCYSLYSSERSER
3   LYSLEUVALCYSSERARGLYSTHRARGTRP
4   CYSLYSTRPGLNILE

Samples:

sample_1: D2O, [U-100% 2H], 5 ± 0.5 %; [m3]-HwTx-IV, [U-99% 13C; U-99% 15N], 400 ± 10 uM; sodium acetate 20 ± 1 mM

sample_conditions_1: ionic strength: 20 mM; pH: 5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
2D 1H-15N HSQC - NOEsample_1isotropicsample_conditions_1
2D 1H-15N HSQC - T2 relaxationsample_1isotropicsample_conditions_1
2D 1H-15N HSQC - T1 relaxationsample_1isotropicsample_conditions_1
4D HC(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - refinement

ROWLAND NMR TOOLKIT v3, JC Hoch, AS Stern; University of Connecticut, Health Centre - processing

TALOS vn, Cornilescu, Delaglio and Bax - data analysis

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

  • Bruker AvanceIII 900 MHz
  • Bruker AvanceIII 700 MHz

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