BMRB Entry 34665
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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/BMR34665
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Title: Solution structure of 1:1 complex of an indoloquinoline derivative SYUIQ-5 to parallel quadruplex-duplex (Q-D) hybrid PubMed: 34905232
Deposition date: 2021-09-06 Original release date: 2021-12-17
Authors: Vianney, Y.; Weisz, K.
Citation: Vianney, Y.; Weisz, K.. "Indoloquinoline Ligands Favor Intercalation at Quadruplex-Duplex Interfaces" Chemistry 28, e202103718-e202103718 (2022).
Assembly members:
entity_1, polymer, 36 residues, 11210.249 Da.
entity_2, non-polymer, 320.431 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: recombinant technology Host organism: synthetic construct
Entity Sequences (FASTA):
entity_1: XTAGGTGGGTAGGGTGGGCT
AGTCATTTTGACTAGG
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 37 |
| 1H chemical shifts | 236 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 36 residues - 11210.249 Da.
| 1 | THM | DT | DA | DG | DG | DT | DG | DG | DG | DT | ||||
| 2 | DA | DG | DG | DG | DT | DG | DG | DG | DC | DT | ||||
| 3 | DA | DG | DT | DC | DA | DT | DT | DT | DT | DG | ||||
| 4 | DA | DC | DT | DA | DG | DG |
Entity 2, unit_2 - 320.431 Da.
| 1 | 7V5 |
Samples:
sample_1: DNA 1 mM; potassium phosphate buffer 10 mM
sample_conditions_1: ionic strength: 10 mM; pH: 7.0; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC aromatic | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CcpNmr Analysis v2.4.2, CCPN - chemical shift assignment, data analysis
TopSpin v4.0.7, Bruker Biospin - processing
X-PLOR NIH v3.0.3, Schwieters, Kuszewski, Tjandra and Clore - structure calculation
Amber v16, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker AVANCE NEO 600 MHz