BMRB Entry 30258

Name: Structure of wild type pre-miR21 apical loop
Published: 2017-06-08

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PDB ID: 5uzz
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30258
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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: Structure of wild type pre-miR21 apical loop PubMed: 28437065

Deposition date: 2017-02-27 Original release date: 2017-06-08

Authors: Shortridge, M.; Varani, G.

Citation: Shortridge, M.; Walker, M.; Pavelitz, T.; Chen, Y.; Yang, W.; Varani, G.. "A macrocyclic peptide ligand binds the oncogenic microRNA-21 precursor and suppresses Dicer processing." ACS Chem. Biol. 12, 1611-1620 (2017).

Assembly members:
entity_1, polymer, 31 residues, 9912.896 Da.
entity_2, polymer, 14 residues, 1812.225 Da.

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GGUGUUGACUGUUGAAUCUC AUGGCAACACC
entity_2: RVRTRGKRRIRRXP

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
- assigned_chemical_shifts_2

Data type	Count
15N chemical shifts	13
1H chemical shifts	244

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_2	2

Entities:

Entity 1, entity_1 31 residues - 9912.896 Da.

1

G

U

G

U

G

A

C

U

2

G

U

G

A

U

C

U

C

3

A

U

G

C

A

C

A

C

4

C

Entity 2, entity_2 14 residues - 1812.225 Da.

1

ARG

VAL

ARG

THR

ARG

GLY

LYS

ARG

ILE

2

ARG

DPR

PRO

Samples:

sample_1: ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO 0.8 mM; EDTA 10 mM; potassium phosphate 10 mM; pre-miR21 0.8 mM; sodium chloride 10 mM

sample_2: ARG-VAL-ARG-THR-ARG-GLY-LYS-ARG-ARG-ILE-ARG-ARG-DPR-PRO 1 mM; potassium phosphate 10 mM; sodium chloride 10 mM

sample_conditions_1: ionic strength: 10 mM; pH: 6.5; pressure: 1 atm; temperature: 310 K

sample_conditions_2: ionic strength: 10 mM; pH: 6.5; pressure: 1 atm; temperature: 310 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_2

Software:

SPARKY, Goddard - chemical shift assignment, peak picking

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

Bruker DRX 500 MHz
Bruker AvanceIII 800 MHz