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 30562

Title: Solution structure of SFTI-KLK5 inhibitor   PubMed: 30888159

Deposition date: 2019-01-16 Original release date: 2019-03-28

Authors: White, A.

Citation: Li, C.; de Veer, S.; White, A.; Chen, X.; Harris, J.; Swedberg, J.; Craik, D.. "Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases."  J. Med. Chem. 62, 3696-3706 (2019).

Assembly members:
entity_1, polymer, 14 residues, 1694.889 Da.

Natural source:   Common Name: common sunflower   Taxonomy ID: 4232   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Helianthus annuus

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GFCHRSYPPECWPN

Data sets:
Data typeCount
13C chemical shifts36
15N chemical shifts14
1H chemical shifts88

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 14 residues - 1694.889 Da.

1   GLYPHECYSHISARGSERTYRPROPROGLU
2   CYSTRPPROASN

Samples:

sample_1: SFTI-KLK5 1.5 ± 0.2 mM

sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H COSYsample_1isotropicsample_conditions_2
2D 1H-13C HSQCsample_1isotropicsample_conditions_2

Software:

CcpNMR, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

TOPSPIN, Bruker Biospin - collection

TALOS, Cornilescu, Delaglio and Bax - structure calculation

NMR spectrometers:

  • Bruker AvanceIII 600 MHz

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