2L6T
Efficacy of an HIV-1 entry inhibitor targeting the GP41 fusion peptide
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 2D 1H-1H NOESY | 0.05 mM VIR-576, 0.1 mM FP1-24, 8 % [U-100% 2H] DMSO, 20 mM [U-100% 2H] SODIUM ACETATE | 90% H2O/10% D2O | 20 SODIUM ACETATE-D3 | 2.2 | ambient | 298 | |
| 2 | 2D 1H-1H TOCSY | 0.05 mM VIR-576, 0.1 mM FP1-24, 8 % [U-100% 2H] DMSO, 20 mM [U-100% 2H] SODIUM ACETATE | 90% H2O/10% D2O | 20 SODIUM ACETATE-D3 | 2.2 | ambient | 298 | |
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AVANCE | 600 |
| 2 | Bruker | AVANCE | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| simulated annealing | XEASY | |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the lowest energy |
| Conformers Calculated Total Number | 20 |
| Conformers Submitted Total Number | 14 |
| Representative Model | 1 (closest to the average) |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | chemical shift assignment | XEASY | Bartels et al. | |
| 2 | collection | XwinNMR | Bruker Biospin | |
| 3 | processing | XwinNMR | Bruker Biospin | |
| 4 | structure solution | CYANA | Guntert, Mumenthaler and Wuthrich | |
| 5 | refinement | Amber | 9.0 | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm |
