BMRB Entry 36542

Name: Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3&#039; adjacent to the bulge out residues
Published: 2026-02-12

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PDB ID: 8i43
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36542
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues

Deposition date:

2023-01-18

Original release date:

2026-02-12

Authors:

Ichijo, R.; Kamimura, T.; Kawai, G.

Citation:

Citation: Ichijo, Rika; Kamimura, Takashi; Kawai, Gota. "Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3' adjacent to the bulged residues." Front. Mol. Biosci. 10, 1145528-1145528 (2023).
PubMed: 36999159

Assembly members:

Assembly members:
RNA-C-3GC-uucg, polymer, 19 residues, 6045.624 Da.
1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide, non-polymer, 443.557 Da.

Natural source:

Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
RNA-C-3GC-uucg: GGACGCUUUCGAGCCGUCC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	102

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_53D	2

Entities:

Entity 1, entity_1 19 residues - 6045.624 Da.

1

G

A

C

G

C

U

C

2

G

A

G

C

G

U

C

Entity 2, entity_53D - C24 H34 F N5 O2 - 443.557 Da.

1

53D

Samples:

sample_1: RNA-C-3GC-uucg 0.44 mM; KG022 0.66 mM; NaCl 50 mM; Na2HPO4/NaH2PO4 20 mM; H2O 95%; D2O, [U-2H], 5%

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

Sparky v3, Goddard - chemical shift assignment

Sparky v3, Goddard - peak picking

NMR spectrometers:

Bruker AVANCE NEO 600 MHz