BMRB Entry 34637

Name: Oxytocin NMR solution structure
Published: 2021-10-08

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PDB ID: 7otd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34637
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Oxytocin NMR solution structure PubMed: 34459989

Deposition date: 2021-06-10 Original release date: 2021-10-08

Authors: Shalev, D.; Alshanski, I.; Yitzchaik, S.; Hurevich, M.

Citation: Alshanski, I.; Shalev, D.; Yitzchaik, S.; Hurevich, M.. "Determining the structure and binding mechanism of oxytocin-Cu 2+ complex using paramagnetic relaxation enhancement NMR analysis" J. Biol. Inorg. Chem. 26, 809-815 (2021).

Assembly members:
entity_1, polymer, 10 residues, 1010.188 Da.
entity_CU, non-polymer, 63.546 Da.

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

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: CYIQNCPLGX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	58

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 10 residues - 1010.188 Da.

1

CYS

TYR

ILE

GLN

ASN

CYS

PRO

LEU

GLY

NH2

Entity 2, unit_2 - Cu - 63.546 Da.

1

CU

Samples:

sample_1: oxytocin 3.3 mM; ammonium acetate buffer 5 mM; D2O, [U-100% 2H], 10 % v/v; H2O 90 % v/v; CuCl2 0.33 mM

sample_conditions_1: ionic strength: 14.9 mM; pH: 6.7 pH*; pressure: 1 atm; temperature: 293.2 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H ROESY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - collection

NMRFAM-SPARKY v1.470, Lee, W.; Tonelli, M.; Markley, J. L. NMRFAM-SPARKY. - chemical shift assignment, peak picking

CNS, The Xplor-NIH - structure calculation

UCSF Chimera v1.14, UCSF Chimera - data analysis

NMR spectrometers:

Bruker AVANCE II 500.13 MHz