1PJV
Cobatoxin 1 from Centruroides noxius Scorpion venom: Chemical Synthesis, 3-D Structure in Solution, Pharmacology and Docking on K+ channels
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D NOESY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 | ||
2 | 2D TOCSY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 | ||
3 | DQF-COSY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 | ||
4 | 2D NOESY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 | ||
5 | 2D TOCSY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 | ||
6 | DQF-COSY | 2mM Cobatoxin 1; 90% H2O, 10% D2O | 90% H2O/10% D2O | 3.1 | ambient | 300 |
NMR Refinement | ||
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Method | Details | Software |
distance geometry calculation and CNS refinement | XwinNMR |
NMR Ensemble Information | |
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Conformer Selection Criteria | back calculated data agree with experimental NOESY spectrum, structures with acceptable covalent geometry, structures with favorable non-bond energy, structures with the least restraint violations, structures with the lowest energy, target function |
Conformers Calculated Total Number | 50 |
Conformers Submitted Total Number | 20 |
Representative Model | 1 (closest to the average, fewest violations, lowest energy) |
Computation: NMR Software | ||||
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# | Classification | Version | Software Name | Author |
1 | collection | XwinNMR | ||
2 | processing | NMRPipe | ||
3 | data analysis | XEASY | ||
4 | structure solution | DIANA | ||
5 | refinement | CNS | ||
6 | structure solution | Turbo-Frodo | ||
7 | structure solution | MOLMOL |