BMRB Entry 30813

Name: NMR Solution Structure of Acyclotide ribe 31
Published: 2021-02-20

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PDB ID: 7kpd
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30813
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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 Acyclotide ribe 31

Deposition date:

2020-11-11

Original release date:

2021-02-20

Authors:

Harvey, P.; Craik, D.; Dang, T.

Citation:

Citation: Dang, Tien; Chan, Lai; Tombling, Benjamin; Harvey, Peta; Gilding, Edward; Craik, David. "In Planta Discovery and Chemical Synthesis of Bracelet Cystine Knot Peptides from Rinorea bengalensis" J. Nat. Prod. 84, 395-407 (2021).
PubMed: 33570395

Assembly members:

Assembly members:
entity_1, polymer, 29 residues, 3139.802 Da.

Natural source:

Natural source: Common Name: Rinorea bengalensis Taxonomy ID: 85259 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rinorea bengalensis

Experimental source:

Experimental source: Production method: .

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: AIPCGESCVYIPCISVVIGC SCRNKVCYR

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	69
15N chemical shifts	25
1H chemical shifts	189

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 - 3139.802 Da.

1

ALA

ILE

PRO

CYS

GLY

GLU

SER

CYS

VAL

TYR

2

ILE

PRO

CYS

ILE

SER

VAL

ILE

GLY

CYS

3

SER

CYS

ARG

ASN

LYS

VAL

CYS

TYR

ARG

Samples:

sample_1: ribe 31 1.0 mM

sample_conditions_1: pH: 4; 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, Bruker Biospin - processing

CcpNmr Analysis, CCPN - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

Bruker AVANCE III HD 600 MHz

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