BMRB: 34637

Oxytocin NMR solution structure

Authors

Shalev, D.E., Alshanski, I., Yitzchaik, S., Hurevich, M.

Assembly

Oxytocin

Entity

1. Oxytocin, entity 1 (polymer, Thiol state: all disulfide bound), 10 monomers, 1008.195 Da Detail

CYIQNCPLGX

2. Oxytocin, entity CU (non-polymer), 63.546 Da

Total weight

1071.741 Da

Max. entity weight

1008.195 Da

Entity Connection

na 4, disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS6:SG
2	na	sing	1:CYS1:N	2:CU1:CU
3	na	sing	1:TYR2:N	2:CU1:CU
4	na	sing	1:ILE3:N	2:CU1:CU
5	na	sing	1:GLN4:N	2:CU1:CU

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 90.0 %, Completeness: 94.4 %, Completeness (bb): 83.3 % Detail

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Polymer type: polypeptide(L)

	Total	1H
All	94.4 % (51 of 54)	94.4 % (51 of 54)
Backbone	83.3 % (15 of 18)	83.3 % (15 of 18)
Sidechain	100.0 % (36 of 36)	100.0 % (36 of 36)
Aromatic	100.0 % (4 of 4)	100.0 % (4 of 4)
Methyl	100.0 % (4 of 4)	100.0 % (4 of 4)

1. entity 1

CYIQNCPLGX

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293.2 K, pH 6.7, Details 3.3 mM oxytocin, 5 mM ammonium acetate buffer, 10 % v/v [U-100% 2H] D2O, 90 % v/v H2O, 0.33 mM CuCl2, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	oxytocin	natural abundance		3.3 mM
2	ammonium acetate buffer	natural abundance		5 mM
3	D2O	[U-100% 2H]		10 % v/v
4	H2O	natural abundance		90 % v/v
5	CuCl2	natural abundance		0.33 mM

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Release date

2021-07-06

Citation

Determining the structure and binding mechanism of oxytocin-Cu²⁺ complex using paramagnetic relaxation enhancement NMR analysis
Alshanski, I., Shalev, D.E., Yitzchaik, S., Hurevich, M.
J. Biol. Inorg. Chem. (2021), 26, 809-815, PubMed 34459989 , DOI 10.1007/s00775-021-01897-1 , Abstract

Related entities 1. Oxytocin, entity 1, : 1 : 9 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 4 contents Detail