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 30670

Title: NMR solution structure of a triazole bridged KLK7 inhibitor   PubMed: 32270580

Deposition date: 2019-09-03 Original release date: 2020-04-16

Authors: White, A.; Harvey, P.; Durek, T.; Craik, D.

Citation: White, Andrew; de Veer, Simon; Wu, Guojie; Harvey, Peta; Yap, Kuok; King, Gordon; Swedberg, Joakim; Wang, Conan; Law, Ruby; Durek, Thomas; Craik, David. "Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides"  Angew. Chem. Int. Ed. Engl. ., .-. (2020).

Assembly members:
entity_1, polymer, 14 residues, 1473.693 Da.
entity_WMH, non-polymer, 83.092 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: GKALFSNPPIAFPN

Data sets:
Data typeCount
13C chemical shifts43
15N chemical shifts14
1H chemical shifts100

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 14 residues - 1473.693 Da.

1   GLYLYSALALEUPHESERASNPROPROILE
2   ALAPHEPROASN

Entity 2, entity_2 - C3 H5 N3 - 83.092 Da.

1   WMH

Samples:

sample_1: DR12 1.5 ± 0.2 mM

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

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

Experiments:

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

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

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