BMRB Entry 19595

Name: NMR solution structure of oxytocin
Published: 2014-02-11

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PDB ID: 2mgo
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19595
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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 oxytocin

Deposition date:

2013-11-01

Original release date:

2014-02-11

Authors:

Harvey, Peta; Craik, David

Citation:

Citation: Koehbach, Johannes; Muttenthaler, Margaret; Miazzo, Markus; Akcan, Marion; Elliott, Muharrem; Daly, Alysha; Harvey, Norelle; Arrowsmith, Peta; Gunasekera, Sarah; Smith, Sunithi; Wray, Terry; Goransson, Susan; Dawson, Ulf; Craik, Philip; Freissmuth, David; Gruber, Michael. "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:
oxytocin, polymer, 9 residues, 1010.188 Da.

Natural source:

Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
oxytocin: CYIQNCPLG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	24
1H chemical shifts	60

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	oxytocin	1

Entities:

Entity 1, oxytocin 9 residues - 1010.188 Da.

1

CYS

TYR

ILE

GLN

ASN

CYS

PRO

LEU

GLY

Samples:

sample_1: oxytocin 2.0 mM; H2O 90%; D2O, [U-100% 2H], 10%

sample_2: oxytocin 2.0 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 0 M; pH: 3.5; 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:

TOPSPIN, Bruker Biospin - collection

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

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

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz