BMRB Entry 50464

Name: Solution structure of pase A
Published: 2021-04-13

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PDB ID: 7k7x
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50464
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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 pase A PubMed: 33397096

Deposition date: 2020-09-06 Original release date: 2021-04-13

Authors: Pinto, Meri Emili; Chan, Lai Yue; Koehbach, Johannes; Devi, Seema; Grundemann, Carsten; Gruber, Christian; Gomes, Mario; Bolzani, Vanderlan; Cilli, Eduardo Maffud; Craik, David

Citation: Pinto, Meri Emili; Chan, Lai Yue; Koehbach, Johannes; Devi, Seema; Grundemann, Carsten; Gruber, Christian; Gomes, Mario; Bolzani, Vanderlan; Cilli, Eduardo Maffud; Craik, David. "Cyclotides from Brazilian Palicourea sessilis and Their Effects on Human Lymphocytes" J. Nat. Prod. 84, 81-90 (2021).

Assembly members:
entity_1, polymer, 29 residues, 2890.31 Da.

Natural source: Common Name: Palicourea sessilis Taxonomy ID: 259429 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Palicourea sessilis

Experimental source: Production method: purified from the natural source

Entity Sequences (FASTA):
entity_1: GLPVCGETCVGGTCNTPGCV CSWPVCTRN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	46
15N chemical shifts	25
1H chemical shifts	160

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	pase A	1

Entities:

Entity 1, pase A 29 residues - 2890.31 Da.

1

GLY

LEU

PRO

VAL

CYS

GLY

GLU

THR

CYS

VAL

2

GLY

THR

CYS

ASN

THR

PRO

GLY

CYS

VAL

3

CYS

SER

TRP

PRO

VAL

CYS

THR

ARG

ASN

Samples:

sample_1: pase A 1 ± 0.1 mM

sample_conditions_1: pH: 4.5; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
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:

TOPSPIN - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz

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