BMRB Entry 30383

Name: SFTI-HFRW-4
Published: 2018-04-11

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PDB ID: 6bvy
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30383
MolProbity Validation Chart

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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:

SFTI-HFRW-4

Deposition date:

2017-12-14

Original release date:

2018-04-11

Authors:

Schroeder, C.; White, A.

Citation:

Citation: Durek, Thomas; Cromm, Philipp; White, Andrew; Schroeder, Christina; Kaas, Quentin; Weidmann, Joachim; Ahmad Fuaad, Abdullah; Cheneval, Olivier; Harvey, Peta; Daly, Norelle; Zhou, Yang; Dellsen, Anita; Osterlund, Torben; Larsson, Niklas; Knerr, Laurent; Bauer, Udo; Kessler, Horst; Cai, Minying; Hruby, Victor; Plowright, Alleyn; Craik, David. "Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1" J. Med. Chem. 61, 3674-3684 (2018).
PubMed: 29605997

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1716.061 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CTASIPPICXXXWR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	43
15N chemical shifts	13
1H chemical shifts	97

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 14 residues - 1716.061 Da.

1

CYS

THR

ALA

SER

ILE

PRO

ILE

CYS

E9V

2

DPN

MMO

TRP

ARG

Samples:

sample_1: SFTI-HFRW-4 1 mM

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	anisotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	anisotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	anisotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	anisotropic	sample_conditions_1

Software:

CcpNMR, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker AvanceIII 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks