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Open data
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Basic information
Entry | Database: PDB / ID: 2ru2 | ||||||
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Title | NMR solution structure of [G5,T7,S9]-oxytocin | ||||||
![]() | [G5,T7,S9]-oxytocin | ||||||
![]() | HORMONE | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
Model details | lowest energy, model1 | ||||||
![]() | Harvey, P. / Craik, D. | ||||||
![]() | ![]() Title: Oxytocic plant cyclotides as templates for peptide G protein-coupled receptor ligand design. Authors: 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. ...Authors: 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. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 48.5 KB | Display | ![]() |
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PDB format | ![]() | 36.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 325.5 KB | Display | ![]() |
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Full document | ![]() | 362 KB | Display | |
Data in XML | ![]() | 4.8 KB | Display | |
Data in CIF | ![]() | 6.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Protein/peptide | [ Mass: 985.160 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: The peptide was chemically synthesized. |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||
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NMR experiment |
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Sample preparation
Details |
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Sample |
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Sample conditions | pH: 3.5 / Temperature: 298 K |
-NMR measurement
NMR spectrometer | Type: Bruker Avance / Manufacturer: Bruker / Model: Avance / Field strength: 500 MHz |
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Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 1 | |||||||||||||||||||||
NMR representative | Selection criteria: lowest energy | |||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 50 / Conformers submitted total number: 20 / Representative conformer: 1 |