BMRB Entry 36229

Name: The structure of OBA3-OTA complex
Published: 2025-10-11

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PDB ID: 6j2w
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36229
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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:

The structure of OBA3-OTA complex

Deposition date:

2019-01-03

Original release date:

2025-10-11

Authors:

Xu, G.; Li, C.

Citation:

Citation: Xu, Guohua; Zhao, Jiajing; Liu, Na; Yang, Minghui; Zhao, Qiang; Li, Conggang; Liu, Maili. "Structure-guided post-SELEX optimization of an ochratoxin A aptamer." Nucleic Acids Res. 47, 5963-5972 (2019).
PubMed: 31062016

Assembly members:

Assembly members:
DNA (5'-D(*CP*GP*GP*GP*GP*CP*GP*AP*AP*GP*CP*GP*GP*GP*TP*CP*CP*CP*G)-3'), polymer, 19 residues, 5912.797 Da.
N-[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-carbonyl]-D-phenylalanine, non-polymer, 403.813 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: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DNA (5'-D(*CP*GP*GP*GP*GP*CP*GP*AP*AP*GP*CP*GP*GP*GP*TP*CP*CP*CP*G)-3'): CGGGGCGAAGCGGGTCCCG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	185
distance constraints	404

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_B2U	2

Entities:

Entity 1, entity_1 19 residues - 5912.797 Da.

1

DC

DG

DC

DG

DA

DG

2

DC

DG

DT

DC

DG

Entity 2, entity_B2U - C20 H18 Cl N O6 - 403.813 Da.

1

B2U

Samples:

sample_1: OBA3 1.8 mM; H2O 90%; D2O, [U-2H], 10%

sample_2: OBA3 1.8 mM; D2O, [U-2H], 100%

sample_conditions_1: ionic strength: 10 mM; pH: 7.5; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D TOCSY	sample_2	isotropic	sample_conditions_1
2D JRHMBC	sample_1	isotropic	sample_conditions_1

Software:

Sparky, Goddard - chemical shift assignment

X-PLOR v2.47, Brunger - structure calculation

TopSpin, Bruker Biospin - processing

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 600 MHz