BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 26504

Title: A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a   PubMed: 21825095

Deposition date: 2015-01-15 Original release date: 2015-01-27

Authors: Saez, Natalie; Mobli, Mehdi; Bieri, Michael; Chassagnon, Irene; Malde, Alpeshkumar; Gamsjaeger, Roland; Mark, Alan; Gooley, Paul; Rash, Lachlan; King, Glenn

Citation: Saez, Natalie; Mobli, Mehdi; Bieri, Michael; Chassagnon, Irene; Malde, Alpeshkumar; Gamsjaeger, Roland; Mark, Alan; Gooley, Paul; Rash, Lachlan; King, Glenn. "A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a"  Mol. Pharmacol. 80, 796-808 (2011).

Assembly members:
TRTX-Pc1a, polymer, 40 residues, Formula weight is not available

Natural source:   Common Name: Trinidad chevron tarantula   Taxonomy ID: 179874   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Psalmopoeus cambridgei

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

Entity Sequences (FASTA):
TRTX-Pc1a: EDCIPKWKGCVNRHGDCCEG LECWKRRRSFEVCVPKTPKT

Data sets:
Data typeCount
order parameters31

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1TRTX-Pc1a1

Entities:

Entity 1, TRTX-Pc1a 40 residues - Formula weight is not available

1   GLUASPCYSILEPROLYSTRPLYSGLYCYS
2   VALASNARGHISGLYASPCYSCYSGLUGLY
3   LEUGLUCYSTRPLYSARGARGARGSERPHE
4   GLUVALCYSVALPROLYSTHRPROLYSTHR

Samples:

sample_1: TRTX-Pc1a, [U-100% 13C; U-100% 15N], 450 uM; H2O 90%; D2O 10%

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

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
CBCA(CO)NHsample_1isotropicsample_conditions_1
HNCOsample_1isotropicsample_conditions_1
3D H(CC)(CO)NH- TOCSYsample_1isotropicsample_conditions_1
(H)CC(CO)NH-TOCSYsample_1isotropicsample_conditions_1
HCC(CO)NH-TOCSYsample_1isotropicsample_conditions_1

Software:

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

SPARKY, Goddard - data analysis

NESSY, Rowden White - Data fitting, Model selection, Model simulation

relaxGUI, Bieri et al, 2011 - Model-free analysis

HADDOCK, Alexandre Bonvin - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 16468
PDB
SP P60514