BMRB Entry 30729

Name: NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1
Published: 2020-06-26

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30729

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1 PubMed: 32270580

Deposition date: 2020-02-25 Original release date: 2020-06-26

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

Citation: White, A.; de Veer, S.; Wu, G.; Harvey, P.; Yap, K.; King, G.; Swedberg, J.; Wang, C.; Law, R.; Durek, T.; Craik, D.. "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, 1542.780 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: GRXTKSIPPIXFPD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	45
15N chemical shifts	9
1H chemical shifts	96

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 14 residues - 1542.780 Da.

1

GLY

ARG

RVJ

THR

LYS

SER

ILE

PRO

ILE

2

2AG

PHE

PRO

ASP

Samples:

sample_1: DR10 1.5 ± 0.2 mM

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H E.COSY	sample_1	isotropic	sample_conditions_1

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

TopSpin, Bruker Biospin - processing

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