BMRB Entry 11543

Name: NMR solution structure of [G5,T7,S9]-oxytocin
Published: 2014-10-20

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PDB ID: 2ru2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR11543
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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 [G5,T7,S9]-oxytocin

Deposition date:

2013-11-13

Original release date:

2014-10-20

Authors:

Harvey, Peta; Craik, David

Citation:

Citation: Koehbach, Johannes; O'Brien, Margaret; Muttenthaler, Markus; Miazzo, Marion; Akcan, Muharrem; Elliott, Alysha; Daly, Norelle; Harvey, Peta; Arrowsmith, Sarah; Gunasekera, Sunithi; Smith, Terry; Wray, Susan; Goransson, Ulf; Dawson, Philip; Craik, David; Freissmuth, Michael; Gruber, Christian. "Oxytocic plant cyclotides as templates for peptide G protein-coupled receptor ligand design" Proc. Natl. Acad. Sci. U.S.A. 110, 21183-21188 (2013).
PubMed: 24248349

Assembly members:

Assembly members:
polypeptide, polymer, 10 residues, Formula weight is not available

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
polypeptide: CYIQGCTLSX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	60
13C chemical shifts	21

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	subunit1	1

Entities:

Entity 1, subunit1 10 residues - Formula weight is not available

1

CYS

TYR

ILE

GLN

GLY

CYS

THR

LEU

SER

NH2

Samples:

sample_1: polypeptide 2 mM; H2O 90%; D2O 10%

sample_2: polypeptide 2 mM; D2O 100%

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-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1

Software:

CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - processing

NMR spectrometers:

Bruker Avance 500 MHz