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Open data
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Basic information
Entry | Database: PDB / ID: 6ber | ||||||
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Title | Solution structure of de novo macrocycle design10.2 | ||||||
![]() | E(DVA)DP(DGL)(DHI)(DPR)N(DAL)(DPR) | ||||||
![]() | DE NOVO PROTEIN / macrocycle / de novo | ||||||
Function / homology | polypeptide(D)![]() | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / molecular dynamics | ||||||
![]() | Shortridge, M.D. / Hosseinzadeh, P. / Pardo-Avila, F. / Varani, G. / Baker, D. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Comprehensive computational design of ordered peptide macrocycles. Authors: Hosseinzadeh, P. / Bhardwaj, G. / Mulligan, V.K. / Shortridge, M.D. / Craven, T.W. / Pardo-Avila, F. / Rettie, S.A. / Kim, D.E. / Silva, D.A. / Ibrahim, Y.M. / Webb, I.K. / Cort, J.R. / ...Authors: Hosseinzadeh, P. / Bhardwaj, G. / Mulligan, V.K. / Shortridge, M.D. / Craven, T.W. / Pardo-Avila, F. / Rettie, S.A. / Kim, D.E. / Silva, D.A. / Ibrahim, Y.M. / Webb, I.K. / Cort, J.R. / Adkins, J.N. / Varani, G. / Baker, D. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 51.7 KB | Display | ![]() |
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PDB format | ![]() | 36.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 6be7C ![]() 6be9C ![]() 6benC ![]() 6beoC ![]() 6beqC ![]() 6besC ![]() 6betC ![]() 6beuC ![]() 6bewC ![]() 6bf3C ![]() 6bf5C C: citing same article ( |
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Similar structure data | |
Other databases |
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Links
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Assembly
Deposited unit | ![]()
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NMR ensembles |
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Components
#1: Polypeptide(D) | Mass: 1105.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) ![]() |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||||||||||||
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NMR experiment |
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Sample preparation
Details | Type: solution Contents: 5 mg/mL Design 10.2, 5 % v/v [U-2H] glycerol, 90% H2O/10% D2O Label: Marie_1 / Solvent system: 90% H2O/10% D2O | ||||||||||||
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Sample |
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Sample conditions | Ionic strength: 0 Not defined / Label: cond_1 / pH: 5.5 / Pressure: 1 atm / Temperature: 278 K |
-NMR measurement
NMR spectrometer |
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Processing
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Refinement | Method: molecular dynamics / Software ordinal: 1 | ||||||||||||||||||||
NMR representative | Selection criteria: lowest energy | ||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 20 |