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- PDB-2bey: Solution Structure of a Novel C2 Symmetrical Bifunctional Bicycli... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2bey | ||||||
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Title | Solution Structure of a Novel C2 Symmetrical Bifunctional Bicyclic Inhibitor Based on SFTI-1 | ||||||
![]() | BIKK | ||||||
![]() | INHIBITOR / BIKK / C2 SYMMETRICAL BIFUNCTIONAL BICYCLIC TRYPSIN INHIBITOR / SYMMETRY / SFTI1 | ||||||
Biological species | SYNTHETIC CONSTRUCT (others) | ||||||
Method | SOLUTION NMR / DISTANCE GEOMETRY, SIMULATED ANNEALING | ||||||
![]() | Jaulent, A.M. / Brauer, A.B.E. / Matthews, S.J. / Leatherbarrow, R.J. | ||||||
![]() | ![]() Title: Solution Structure of a Novel C2-Symmetrical Bifunctional Bicyclic Inhibitor Based on Sfti-1 Authors: Jaulent, A.M. / Brauer, A.B.E. / Matthews, S.J. / Leatherbarrow, R.J. #1: Journal: Protein Eng.Des.Sel. / Year: 2004 Title: Design, Synthesis and Analysis of Novel Bicyclic and Bifunctional Protease Inhibitors Authors: Jaulent, A.M. / Leatherbarrow, R.J. #2: ![]() Title: High-Resolution Structure of a Potent, Cyclic Proteinase Inhibitor from Sunflower Seeds Authors: Luckett, S. / Garcia, R.S. / Barker, J.J. / Konarev, A.V. / Shewry, P.R. / Clarke, A.R. / Brady, R.L. | ||||||
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 85.7 KB | Display | ![]() |
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PDB format | ![]() | 65.7 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 301.3 KB | Display | ![]() |
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Full document | ![]() | 353.3 KB | Display | |
Data in XML | ![]() | 5.4 KB | Display | |
Data in CIF | ![]() | 8.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Similar 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: 1700.114 Da / Num. of mol.: 1 / Fragment: DUPLICATED AND FUSED REACTIVE SITE LOOP OF SFTI-1 / Source method: obtained synthetically Details: THE PEPTIDE IS BACKBONE CYCLIZED (CYS1-ILE16) AND HAS AN INTRAMOLECULAR DISULFIDE BOND (CYS1-CYS9) Source: (synth.) SYNTHETIC CONSTRUCT (others) |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||
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NMR experiment |
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NMR details | Text: THE STRUCTURE WAS DETERMINED USING 1H-NMR. NO HYDROGEN BOND RESTRAINTS WERE USED IN THE STRUCTURE CALCULATIONS. |
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Sample preparation
Sample conditions | pH: 3.8 / Temperature: 305 K |
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-NMR measurement
NMR spectrometer | Type: Bruker AMX / Manufacturer: Bruker / Model: AMX / Field strength: 600 MHz |
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Processing
NMR software |
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Refinement | Method: DISTANCE GEOMETRY, SIMULATED ANNEALING / Software ordinal: 1 | |||||||||
NMR ensemble | Conformer selection criteria: LOWEST ENERGY / Conformers submitted total number: 20 |