BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 30750

Title: NMR solution structure of leech peptide HSTX-I   PubMed: 32524995

Deposition date: 2020-04-29 Original release date: 2020-06-19

Authors: Schroeder, C.; McMahon, K.

Citation: McMahon, Kirsten; Tay, Bryan; Deuis, Jennifer; Tanaka, Brian; Peigneur, Steve; Jin, Ai-Hua; Tytgat, Jan; Waxman, Stephen; Dib-Hajj, Sulayman; Vetter, Irina; Schroeder, Christina. "Pharmacological activity and NMR solution structure of the leech peptide HSTX-I"  Biochem. Pharmacol. ., 114082-114082 (2020).

Assembly members:
entity_1, polymer, 24 residues, 2625.178 Da.

Natural source:   Common Name: Indian leech   Taxonomy ID: 13555   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Haemadipsa sylvestris

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: ACKEYWECGAFLFCIEGICV PMIX

Data sets:
Data typeCount
13C chemical shifts62
15N chemical shifts16
1H chemical shifts157

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 24 residues - 2625.178 Da.

1   ALACYSLYSGLUTYRTRPGLUCYSGLYALA
2   PHELEUPHECYSILEGLUGLYILECYSVAL
3   PROMETILENH2

Samples:

sample_1: HSTX-I 2 mg/mL

sample_2: HSTX-I 2 mg/mL

sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
1Dsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
1Dsample_2isotropicsample_conditions_2
2D 1H-13C HSQCsample_2isotropicsample_conditions_2
2D 1H-1H NOESYsample_2isotropicsample_conditions_2
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2

Software:

TopSpin, Bruker Biospin - collection, processing

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts