BMRB Entry 17155

Name: Thiostrepton (epimer 9:CA)
Published: 2015-07-24

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PDB ID: 2l2y
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR17155
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:

Thiostrepton (epimer 9:CA)

Deposition date:

2010-08-27

Original release date:

2015-07-24

Authors:

Jonker, Hendrik; Baumann, Sascha; Wolf, Antje; Schoof, Sebastian; Hiller, Fabian; Schulte, Kathrin; Kirschner, Karl; Schwalbe, Harald; Arndt, Hans-Dieter

Citation:

Citation: Jonker, Hendrik; Baumann, Sascha; Wolf, Antje; Schoof, Sebastian; Hiller, Fabian; Schulte, Kathrin; Kirschner, Karl; Schwalbe, Harald; Arndt, Hans-Dieter. "NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site" Angew. Chem. Int. Ed. 50, 3308-3312 (2011).
PubMed: 21365717

Assembly members:

Assembly members:
thiostrepton_(epi-9), polymer, 18 residues, Formula weight is not available

Natural source:

Natural source: Common Name: S. azureus Taxonomy ID: 146537 Superkingdom: Bacteria Kingdom: not available Genus/species: Streptomyces azureus

Experimental source:

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
thiostrepton_(epi-9): XIAXASXTXCXXTXXXXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	68
15N chemical shifts	9
1H chemical shifts	76

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	thiostrepton	1

Entities:

Entity 1, thiostrepton 18 residues - Formula weight is not available

the polymer contains two macrocycles

1

QUA

ILE

ALA

DHA

ALA

SER

BB9

THR

DBU

CYS

2

TS9

BB9

THR

BB9

MH6

BB9

DHA

NH2

Samples:

sample_1: thiostrepton (epi,9) 10 mM; chloroform-d 83%; ethanol-d5 17%

standard_condition: pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	standard_condition
2D 1H-13C HSQC	sample_1	isotropic	standard_condition
2D 1H-13C TOCSY-HSQC	sample_1	isotropic	standard_condition
2D 1H-13C HMBC	sample_1	isotropic	standard_condition
2D 1H-1H NOESY	sample_1	isotropic	standard_condition
2D 1H-1H ROESY	sample_1	isotropic	standard_condition
2D 1H-1H TOCSY	sample_1	isotropic	standard_condition

Software:

TOPSPIN v1.3, Bruker Biospin - collection, processing

SPARKY v3.113, Goddard - chemical shift assignment, data analysis, peak picking

ARIA v1.2, Linge, O'Donoghue and Nilges - refinement

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker DRX 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks