BMRB Entry 30470

Name: NMR Solution structure of Rivi3
Published: 2019-04-09

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PDB ID: 6dhr
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30470
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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 Solution structure of Rivi3

Deposition date:

2018-05-21

Original release date:

2019-04-09

Authors:

Harvey, P.; Craik, D.

Citation:

Citation: Niyomploy, P.; Chan, L.; Harvey, P.; Poth, A.; Colgrave, M.; Craik, D.. "Discovery and Characterization of Cyclotides from Rinorea Species" J. Nat. Prod. 81, 2512-2520 (2018).
PubMed: 30387611

Assembly members:

Assembly members:
entity_1, polymer, 29 residues, 3139.782 Da.

Natural source:

Natural source: Common Name: Rinorea virgata Taxonomy ID: 1343662 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rinorea virgata

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GLPICGETCLLGKCYTPGCS CRRPVCYKN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	69
15N chemical shifts	23
1H chemical shifts	197

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 29 residues - 3139.782 Da.

1

GLY

LEU

PRO

ILE

CYS

GLY

GLU

THR

CYS

LEU

2

LEU

GLY

LYS

CYS

TYR

THR

PRO

GLY

CYS

SER

3

CYS

ARG

PRO

VAL

CYS

TYR

LYS

ASN

Samples:

sample_1: peptide 2.0 mg/mL

sample_conditions_1: pH: 4.1; 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-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v3.5, Bruker Biospin - collection

CcpNMR, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

Bruker Avance 600 MHz

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