BMRB Entry 50575

Name: Cyclosporin E in chloroform
Published: 2020-11-20

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50575

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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: Cyclosporin E in chloroform PubMed: 32307084

Deposition date: 2020-11-17 Original release date: 2020-11-20

Authors: Efimov, Sergey; Kobchikova, Polina; Klochkov, Vladimir

Citation: Efimov, Sergey; Dubinin, Mikhail; Kobchikova, Polina; Zgadzay, Yuriy; Khodov, Ilya; Belosludtsev, Konstantin; Klochkov, Vladimir. "Comparison of cyclosporin variants B-E based on their structural properties and activity in mitochondrial membranes" Biochem. Biophys. Res. Commun. 526, 1054-1060 (2020).

Assembly members:
entity_1, polymer, 11 residues, 1188.6 Da.

Natural source: Common Name: Tolypocladium inflatum Taxonomy ID: 29910 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Tolypocladium inflatum

Experimental source: Production method: obtained from a vendor

Entity Sequences (FASTA):
entity_1: XXGLVLAXLLV

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
coupling_constants
- coupling_constants_1

Data type	Count
13C chemical shifts	61
15N chemical shifts	11
1H chemical shifts	91
coupling constants	19

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CsE peptide	1

Entities:

Entity 1, CsE peptide 11 residues - 1188.6 Da.

1

BMT

ABU

SAR

MLE

VAL

MLE

ALA

DAL

MLE

2

VAL

Samples:

sample_1: CsE 2 mM

sample_conditions_1: pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe - processing

TOPSPIN v3.2 - collection

SPARKY - peak picking

NMR spectrometers:

Bruker AVANCE III 700 MHz

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