BMRB Entry 34846

Name: Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Cyclosporin A in apolar solvents
Published: 2023-11-22

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PDB ID: 8q7j
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34846
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Conformations of macrocyclic peptides sampled by NMR: models for cell-permeability. Chemical shift assignments of Cyclosporin A in apolar solvents PubMed: 38062770

Deposition date: 2023-08-16 Original release date: 2023-11-22

Authors: Ruedisser, S.; Matabaro, E.; Sonderegger, L.; Guentert, P.; Kuenzler, M.; Gossert, A.

Citation: Ruedisser, S.; Matabaro, E.; Sonderegger, L.; Guentert, P.; Kuenzler, M.; Gossert, A.. "Conformations of Macrocyclic Peptides Sampled by Nuclear Magnetic Resonance: Models for Cell-Permeability" J. Am. Chem. Soc. 145, 27601-27615 (2023).

Assembly members:
entity_1, polymer, 11 residues, 1220.625 Da.

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

Experimental source: Production method: .

Entity Sequences (FASTA):
entity_1: XXXXVXAXXXX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
1H chemical shifts	102

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 11 residues - 1220.625 Da.

1

BMT

ABA

SAR

MLE

VAL

MLE

ALA

DAL

MLE

2

MVA

Samples:

sample_1: CYCLOSPORIN A 23 ± 1 mM

sample_conditions_1: ionic strength: 0 M; pH: 7; pressure: 1 bar; temperature: 274 K

Experiments:

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

Software:

CcpNmr Analysis v2.5, CCPN - chemical shift assignment

CYANA v3.98.15, Guntert, Mumenthaler and Wuthrich - structure calculation

Amber v22, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMRPipe v10.9, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - peak picking

NMR spectrometers:

Bruker AVANCE NEO 700 MHz