BMRB Entry 17956

Name: Solution structure of MCoTI-V
Published: 2012-08-06

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PDB ID: 2ljs
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17956
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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:

Solution structure of MCoTI-V

Deposition date:

2011-09-23

Original release date:

2012-08-06

Authors:

Daly, Norelle; Craik, David

Citation:

Citation: Mylne, Joshua; Chan, Lai Yue; Chanson, Aurelie; Daly, Norelle; Schaefer, Hanno; Bailey, Timothy; Nguyencong, Philip; Cascales, Laura; Craik, David. "Cyclic Peptides Arising by Evolutionary Parallelism via Asparaginyl-Endopeptidase-Mediated Biosynthesis." Plant Cell 24, 2765-2778 (2012).
PubMed: 22822203

Assembly members:

Assembly members:
entity, polymer, 30 residues, 3320.915 Da.

Natural source:

Natural source: Common Name: spiny bitter cucumber Taxonomy ID: 3674 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Momordica cochinchinensis

Experimental source:

Experimental source: Production method: purified from the natural source Host organism: Momordica cochinchinensis Vector: NA

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: XRACPRILKKCRRDSDCPGE CICKGNGYCG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	179

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	MCoTI-V	1

Entities:

Entity 1, MCoTI-V 30 residues - 3320.915 Da.

1	PCA	ARG	ALA	CYS	PRO	ARG	ILE	LEU	LYS	LYS
2	CYS	ARG	ARG	ASP	SER	ASP	CYS	PRO	GLY	GLU
3	CYS	ILE	CYS	LYS	GLY	ASN	GLY	TYR	CYS	GLY

Samples:

sample_1: MCoTI-V 1 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0 M; pH: 5; 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 COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection

SPARKY, Goddard - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

Bruker ARX 600 MHz

1	PCA	ARG	ALA	CYS	PRO	ARG	ILE	LEU	LYS	LYS
2	CYS	ARG	ARG	ASP	SER	ASP	CYS	PRO	GLY	GLU
3	CYS	ILE	CYS	LYS	GLY	ASN	GLY	TYR	CYS	GLY

1	PCA	ARG	ALA	CYS	PRO	ARG	ILE	LEU	LYS	LYS
2	CYS	ARG	ARG	ASP	SER	ASP	CYS	PRO	GLY	GLU
3	CYS	ILE	CYS	LYS	GLY	ASN	GLY	TYR	CYS	GLY