BMRB Entry 34665

Title:
Solution structure of 1:1 complex of an indoloquinoline derivative SYUIQ-5 to parallel quadruplex-duplex (Q-D) hybrid
Deposition date:
2021-09-06
Original release date:
2021-12-17
Authors:
Vianney, Y.; Weisz, K.
Citation:

Citation: Vianney, Y.; Weisz, K.. "Indoloquinoline Ligands Favor Intercalation at Quadruplex-Duplex Interfaces"  Chemistry 28, e202103718-e202103718 (2022).
PubMed: 34905232

Assembly members:

Assembly members:
entity_1, polymer, 36 residues, 11210.249 Da.
entity_2, non-polymer, 320.431 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: synthetic construct

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: synthetic construct

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XTAGGTGGGTAGGGTGGGCT AGTCATTTTGACTAGG

Data sets:
Data typeCount
13C chemical shifts37
1H chemical shifts236

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 36 residues - 11210.249 Da.

1   THMDTDADGDGDTDGDGDGDT
2   DADGDGDGDTDGDGDGDCDT
3   DADGDTDCDADTDTDTDTDG
4   DADCDTDADGDG

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:

NameSampleSample stateSample conditions
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_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