Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53498

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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:

Chemical shift assignment of L50 in the pre-miR-21-bound state at pH 7.2

Deposition date:

2025-12-27

Original release date:

2026-07-29

Authors:

Nishimura, Yuhei; Tokunaga, Yuji; Takeuchi, Koh

Citation:

Citation: Nishimura, Yuhei; Tokunaga, Yuji; Kofuku, Yutaka; Shiraishi, Yutaro; Imai, Shunsuke; Gong, Jing; Ohara, Kazuhiro; Okude, Junya; Ueda, Takumi; Torizawa, Takuya; Shimada, Ichio; Takeuchi, Koh. "Pre-miR-21 Conformational Equilibrium Modulates the Efficacy of the Maturation Inhibitor L50 " ACS Chem. Biol. ., .-. (2026).
PubMed: 42467802

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, Formula weight is not available
entity_2, polymer, 43 residues, Formula weight is not available

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: RVRTRGKRRIRRXP
entity_2: GGGACUGAUGUUGACUGUUG AAUCUCAUGGCAACACCAGU CCC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	21
1H chemical shifts	42

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	L50	1
2	pre-miR-21_39	2

Entities:

Entity 1, L50 14 residues - Formula weight is not available

Residues 13 is D-Pro.

1

ARG

VAL

ARG

THR

ARG

GLY

LYS

ARG

ILE

2

ARG

DPR

PRO

Entity 2, pre-miR-21_39 43 residues - Formula weight is not available

1

G

A

C

U

G

A

U

G

2

U

G

A

C

U

G

U

G

3

A

U

C

U

C

A

U

G

4

C

A

C

A

C

A

G

U

5

C

Samples:

sample_1: L50 400 uM; pre-miR-21_39, [U-13C; U-15N]-Ade, 600 uM; D2O 99.96%; TRIS, [U-99% 2H], 20 mM; Malonic Acid, [U-99% 2H], 20 mM; EDTA 0.01 mM

sample_conditions_1: ionic strength: 0.02 M; pH: 7.2; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY - chemical shift assignment, chemical shift calculation, data analysis

TOPSPIN - collection, processing

NMR spectrometers:

Bruker AVANCE III HD 800 MHz

BMRB Entry 53498