BMRB: 11543

NMR solution structure of [G5,T7,S9]-oxytocin

Authors

Harvey, P.J., Craik, D.J.

Assembly

[G5,T7,S9]-oxytocin

Entity

1. [G5,T7,S9]-oxytocin (polymer, Thiol state: all disulfide bound), 10 monomers, 985.1595 Da Detail

CYIQGCTLSX

Formula weight

985.1595 Da

Entity Connection

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

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 90.0 %, Completeness: 85.1 %, Completeness (bb): 80.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	85.1 % (74 of 87)	98.0 % (48 of 49)	68.4 % (26 of 38)
Backbone	80.0 % (36 of 45)	94.7 % (18 of 19)	69.2 % (18 of 26)
Sidechain	92.0 % (46 of 50)	100.0 % (30 of 30)	80.0 % (16 of 20)
Aromatic	50.0 % (4 of 8)	100.0 % (4 of 4)	0.0 % (0 of 4)
Methyl	100.0 % (10 of 10)	100.0 % (5 of 5)	100.0 % (5 of 5)

1. polypeptide

CYIQGCTLSX

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	polypeptide	natural abundance	protein	2 mM
2	H2O	natural abundance	solvent	90 %
3	D2O	natural abundance	solvent	10 %

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
4	polypeptide	natural abundance	protein	2 mM
5	D2O	natural abundance	solvent	100 %

Hide sample codition

Protein Blocks Logo

Calculated from 20 models in PDB: 2RU2, Strand ID: A Detail

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Release date

2014-10-19

Citation

Oxytocic plant cyclotides as templates for peptide G protein-coupled receptor ligand design
Koehbach, J., O'Brien, M., Muttenthaler, M., Miazzo, M., Akcan, M., Elliott, A.G., Daly, N.L., Harvey, P.J., Arrowsmith, S., Gunasekera, S., Smith, T.J., Wray, S., Goransson, U., Dawson, P.E., Craik, D.J., Freissmuth, M., Gruber, C.W.
Proc. Natl. Acad. Sci. U. S. A. (2013), 110, 21183-21188, PubMed 24248349 , DOI 10.1073/pnas.1311183110 , Abstract

Related entities 1. [G5,T7,S9]-oxytocin, : 1 entities Detail

Experiments performed 3 experiments Detail