BMRB Entry 27800

Name: 1H and 13C assignment of cyclosporin C in CDCl3
Published: 2019-03-01

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27800

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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: 1H and 13C assignment of cyclosporin C in CDCl3 PubMed: 36837699

Deposition date: 2019-02-25 Original release date: 2019-03-01

Authors: Efimov, Sergey; Darwish, Shaza; Klochkov, Vladimir

Citation: Kobchikova, Polina; Efimov, Sergey; Klochkov, Vladimir. "Binding of Different Cyclosporin Variants to Micelles Evidenced by NMR and MD Simulations" Membranes (Basel) 13, 196-196 (2023).

Assembly members:
CsC, polymer, 11 residues, 1218.6 Da.

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

Experimental source: Production method: chemical synthesis Host organism: Tolypocladium inflatum

Entity Sequences (FASTA):
CsC: XTXXVXAXXXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
coupling_constants
- coupling_constant_list_1

Data type	Count
13C chemical shifts	62
1H chemical shifts	110
coupling constants	34

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CsC	1

Entities:

Entity 1, CsC 11 residues - 1218.6 Da.

Residues 1(Bmt), 3(G), 4, 6, 9, 10, 11 are N-methylated. Residue 8 is d-Ala.

1

BMT

THR

SAR

MLE

VAL

MLE

ALA

DAL

MLE

2

MVA

Samples:

sample_1: CsC 1.38 mM

sample_conditions_1: pressure: 1 atm; temperature: 298.2 K

Experiments:

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

Software:

TOPSPIN v3.2, Bruker Biospin - collection

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY v3.114, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avance 700 MHz