BMRB Entry 31102

Name: NMR structure of L5pG ([p23W, G24W]kalata B1)
Published: 2024-03-08

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PDB ID: 8tyi
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31102
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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:

NMR structure of L5pG ([p23W, G24W]kalata B1)

Deposition date:

2023-08-25

Original release date:

2024-03-08

Authors:

Tian, S.; Craik, D.; Conan, K.

Citation:

Citation: Tian, Sixin; de Veer, Simon; Durek, Thomas; Wang, Conan; Craik, David. "Nucleation of a key beta-turn promotes cyclotide oxidative folding" J. Biol. Chem. 300, 107125-107125 (2024).
PubMed: 38432638

Assembly members:

Assembly members:
entity_1, polymer, 29 residues, 2788.187 Da.

Natural source:

Natural source: Common Name: Oldenlandia affinis Taxonomy ID: 60225 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Oldenlandia affinis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLPVCGETCVGGTCNTPGCT CSXGVCTRN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	67
15N chemical shifts	28
1H chemical shifts	159

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 29 residues - 2788.187 Da.

1

GLY

LEU

PRO

VAL

CYS

GLY

GLU

THR

CYS

VAL

2

GLY

THR

CYS

ASN

THR

PRO

GLY

CYS

THR

3

CYS

SER

DPR

GLY

VAL

CYS

THR

ARG

ASN

Samples:

sample_1: L5pG 2 mg/mL

sample_conditions_1: ionic strength: 0 M; pH: 3.7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	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:

CcpNmr Analysis Assign v2.4.2, CCPN - chemical shift assignment, peak picking

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE III 600 MHz

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