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- PDB-1niy: THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-IV BY 2D 1H-NMR -
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Open data
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Basic information
Entry | Database: PDB / ID: 1niy | ||||||
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Title | THREE DIMENSIONAL SOLUTION STRUCTURE OF HAINANTOXIN-IV BY 2D 1H-NMR | ||||||
![]() | HAINANTOXIN-IV | ||||||
![]() | TOXIN / NEUROTOXIN / INHIBITOR CYSTINE KNOT MOTIF | ||||||
Function / homology | ![]() host cell presynaptic membrane / ion channel inhibitor activity / sodium channel regulator activity / toxin activity / extracellular region Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | SOLUTION NMR / simulated annealing | ||||||
![]() | Li, D. / Lu, S. / Gu, X. / Liang, S. | ||||||
![]() | ![]() Title: Structure-Activity Relationships of Hainantoxin-IV and Structure Determination of Active and Inactive Sodium Channel Blockers. Authors: Li, D. / Xiao, Y. / Xu, X. / Xiong, X. / Lu, S. / Liu, Z. / Zhu, Q. / Wang, M. / Gu, X. / Liang, S. #1: ![]() Title: Synthesis and Oxidative Refolding of Hainantoxin-Iv Authors: Liu, Z.H. / Chen, P. / Liang, S.P. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 209.7 KB | Display | ![]() |
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PDB format | ![]() | 181.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 344.1 KB | Display | ![]() |
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Full document | ![]() | 446 KB | Display | |
Data in XML | ![]() | 12.2 KB | Display | |
Data in CIF | ![]() | 20 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: 3999.629 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Source: (natural) ![]() |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||
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NMR experiment |
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NMR details | Text: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D HOMONUCLEAR TECHNIQUES. |
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Sample preparation
Details | Contents: 5.5 MM HAINANTOXIN-IV MMOL/L DEUTERIUM ACETIC ACID BU 90%H2O , 10%D2O |
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Sample conditions | Ionic strength: 20 / pH: 4.00 / Pressure: 1 atm / Temperature: 288.00 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M |
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Radiation wavelength | Relative weight: 1 |
NMR spectrometer | Type: Bruker DRX / Manufacturer: Bruker / Model: DRX / Field strength: 500 MHz |
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Processing
NMR software |
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Refinement | Method: simulated annealing / Software ordinal: 1 Details: THE STRUCTURES ARE BASED ON 566 NOE-DERIVED DISTANCE CONSTRAINTS, 14 DIHEDRAL ANGEL RESTRAINTS, 9 FAKE DISTANCE RESTRAINTS FROM DISULFIDE BONDS AND 8 HYDROGEN-BOND CONSTRAINTS. | ||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 50 / Conformers submitted total number: 20 |