BMRB Entry 30454

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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/BMR30454
MolProbity Validation Chart

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Title:
Tamapin mutant DP30
Deposition date:
2018-04-16
Original release date:
2019-07-12
Authors:
del Rio Portilla, F.; Melchor Meneses, C.; Titaux Delgado, G.; Mayorga Flores, M.
Citation:

Citation: Mayorga-Flores, Marlen; Chantome, Aurelie; Melchor-Meneses, Carolina Monserrath; Domingo, Isabelle; Titaux-Delgado, Gustavo Alfredo; Galindo-Murillo, Rodrigo; Vandier, Christophe; Del Rio-Portilla, Federico. "Novel Blocker of Onco SK3 Channels Derived from Scorpion Toxin Tamapin and Active against Migration of Cancer Cells"  ACS Med. Chem. Lett. 11, 1627-1633 (2020).
PubMed: 32832033

Assembly members:

Assembly members:
entity_1, polymer, 30 residues, 3373.071 Da.

Natural source:

Natural source:   Common Name: Eastern Indian scorpion   Taxonomy ID: 34647   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Mesobuthus tamulus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AFCNLRRCELSCRSLGLLGK CIGEECKCVY

Data sets:
Data typeCount
1H chemical shifts201

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 30 residues - 3373.071 Da.

1   ALAPHECYSASNLEUARGARGCYSGLULEU
2   SERCYSARGSERLEUGLYLEULEUGLYLYS
3   CYSILEGLYGLUGLUCYSLYSCYSVALTYR

Samples:

sample_1: Tamapin mutant DP30 1.0 mM

sample_conditions_1: pH: 6.5; 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 NOESYsample_1isotropicsample_conditions_1

Software:

AMBER v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA v1.8, Keller and Wuthrich - chemical shift assignment, peak picking

NMRPipe v2014, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

  • Varian INOVA 500.0 MHz