Monitoring the structural Consequences of Phe12-->D-Phe12 and Leu15-->Aib15 substitution in h/r Corticotropin Releasing Hormone: Implications for Design of CRH antagonists.
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | COSY | 34% H2O / 66% TFE | 3.8 | 1 atm | 310 | |||
| 2 | TOCSY | 34% H2O / 66% TFE | 3.8 | 1 atm | 310 | |||
| 3 | NOESY | 34% H2O / 66% TFE | 3.8 | 1 atm | 310 | |||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | AMX | 600 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| HYBRID DISTANCE GEOMETRY SIMULATED ANNEALING IN TORSION ANGLE SPACE | REFINEMENT DETAILS CAN BE FOUND IN THE JRNL CITATION ABOVE. | Amber |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | LEAST RESTRAINT VIOLATION |
| Conformers Calculated Total Number | 40 |
| Conformers Submitted Total Number | 1 |
| Additional NMR Experimental Information | |
|---|---|
| Details | MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING 1H-1H DOUBLE-RESONANCE NMR SPECTROSCOPY. NMR-DERRIVED DISTANCE RESTRAINTS AND 3JHAHN COUPLING CONSTANTS AS WELL AS H-BOND CONSTRAINTS USED IN STRUCTURAL CALCULATION AND REFIMENT PROCEEDURE. |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | Amber | 5.0 | PETER KOLLMAN, DAVE CASE, KEN MERZ, THOMAS CHEATHAM, CARLOS SIMMERLING, TOM DARDEN |
| 2 | structure solution | DYANA | ||
| 3 | structure solution | Amber | ||
