BMRB Entry 25847

Name: three-dimensional structure of cyclic PVIIA
Published: 2016-08-22

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PDB ID: 2n8e
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR25847
MolProbity Validation Chart

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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: three-dimensional structure of cyclic PVIIA PubMed: 27093300

Deposition date: 2015-10-13 Original release date: 2016-08-22

Authors: Kwon, Soohyun; Schroeder, Christina I.; Craik, David J.

Citation: Kwon, Soohyun; Bosmans, Frank; Kaas, Quentin; Cheneval, Olivier; Conibear, Anne; Schroeder, Christina; Craik, David. "Efficient enzymatic cyclization of an inhibitory cystine knot-containing peptide" Biotechnol. Bioeng. 113, 2202-2212 (2016).

Assembly members:
entity, polymer, 34 residues, 3894.521 Da.

Natural source: Common Name: Conus purpurascens Taxonomy ID: 41690 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus purpurascens

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity: CRIXNQKCFQHLDDCCSRKC NRFNKCVLPETGGG

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	93
15N chemical shifts	41
1H chemical shifts	226

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 34 residues - 3894.521 Da.

1

CYS

ARG

ILE

HYP

ASN

GLN

LYS

CYS

PHE

GLN

2

HIS

LEU

ASP

CYS

SER

ARG

LYS

CYS

3

ASN

ARG

PHE

ASN

LYS

CYS

VAL

LEU

PRO

GLU

4

THR

GLY

Samples:

sample_1: entity 1 mM

sample_conditions_1: pH: 3.5; 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 NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

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

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

TOPSPIN, Bruker Biospin - collection

CCPN, CCPN - data analysis

NMR spectrometers:

Bruker Avance 600 MHz

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CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts