BMRB Entry 19888
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR19888
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Alniss, H.; Salvia, M.; Sadikov, M.; Golovchenko, I.; Anthony, N.; Khalaf, A.; Mackay, S.; Suckling, C.; Parkinson, J.. "Minor Groove Recognition of DNA by Thiazotropsin Analogues" To be Published ., .-..
Assembly members:
5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3', polymer, 10 residues, 3046.017 Da.
thiazotropsin B, non-polymer, 558.676 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: obtained from a vendor
Entity Sequences (FASTA):
5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3': CGACGCGTCG
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 82 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_1 | 1 |
| 2 | 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_2 | 1 |
| 3 | 5,6,7,8-TETRAHYDROBIOPTERIN_1 | 2 |
| 4 | 5,6,7,8-TETRAHYDROBIOPTERIN_2 | 2 |
Entities:
Entity 1, 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3'_1 10 residues - 3046.017 Da.
| 1 | DC | DG | DA | DC | DG | DC | DG | DT | DC | DG |
Entity 2, 5,6,7,8-TETRAHYDROBIOPTERIN_1 - C25 H36 N9 O4 S - 558.676 Da.
| 1 | 3BF |
Samples:
sample_1: Thiazotropsin B 2 mM; 5'-D(*CP*GP*AP*CP*GP*CP*GP*TP*CP*G)-3' 2 mM
sample_conditions_1: temperature: 298 K; pH: 7.4; pressure: 1 atm; ionic strength: 0.05 M
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v2.1, Bruker Biospin - collection, processing
SPARKY, Goddard - chemical shift assignment, data analysis, peak picking
SYBYL, Tripos - geometry optimization
AMBER, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - geometry optimization, refinement, structure solution
MARDIGRAS, Tripos - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz