BMRB Entry 30670

Name: NMR solution structure of a triazole bridged KLK7 inhibitor
Published: 2020-04-16

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30670

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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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:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	43
15N chemical shifts	14
1H chemical shifts	100

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2

Entities:

Entity 1, entity_1 14 residues - 1473.693 Da.

1

GLY

LYS

ALA

LEU

PHE

SER

ASN

PRO

ILE

2

ALA

PHE

PRO

ASN

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:

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_2
2D 1H-1H E.COSY	sample_1	isotropic	sample_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