BMRB Entry 51072

Name: 15N, 13C, and 1H resonance assignments of Jarastatin a disintegrin of Bothrops jararaca.
Published: 2021-12-13

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PDB ID: 8s9e
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51072
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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:

15N, 13C, and 1H resonance assignments of Jarastatin a disintegrin of Bothrops jararaca.

Deposition date:

2021-08-26

Original release date:

2021-12-13

Authors:

Vasconcelos, Ariana; Succar, Barbara; Bartkevihi, Leonardo; Zingali, Russolina; Almeida, Fabio

Citation:

Citation: Vasconcelos, Ariana Azevedo; Succar, Barbara Barbosa; di Piero, Leonardo Bartkevihi; Kurtenbach, Eleonora; Zingali, Russolina Benedeta; Almeida, Fabio. "15N, 13C, and 1H resonance assignments of Jarastatin: a disintegrin of Bothrops jararaca" Biomol. NMR Assignments 16, 37-40 (2022).
PubMed: 34826102

Assembly members:

Assembly members:
entity_1, polymer, 73 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Bothrops jararaca Taxonomy ID: 8724 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Bothrops jararaca

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Pichia pastoris Vector: pPIC9

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: EAGEECDCGTPGNPCCDAAT CKLRPGAQCAEGLCCDQCRF MKEGTVCRRARGDDMDDYCN GISAGCPRNPFHA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	269
15N chemical shifts	69
1H chemical shifts	413

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	rJast	1

Entities:

Entity 1, rJast 73 residues - Formula weight is not available

1

GLU

ALA

GLY

GLU

CYS

ASP

CYS

GLY

THR

2

PRO

GLY

ASN

PRO

CYS

ASP

ALA

THR

3

CYS

LYS

LEU

ARG

PRO

GLY

ALA

GLN

CYS

ALA

4

GLU

GLY

LEU

CYS

ASP

GLN

CYS

ARG

PHE

5

MET

LYS

GLU

GLY

THR

VAL

CYS

ARG

ALA

6

ARG

GLY

ASP

MET

ASP

TYR

CYS

ASN

7

GLY

ILE

SER

ALA

GLY

CYS

PRO

ARG

ASN

PRO

8

PHE

HIS

ALA

Samples:

sample_1: rJast, [U-100% 13C; U-100% 15N], 800 uM; sodium phosphate 5 uM

sample_conditions_1: pH: 6; pressure: 1 atm; temperature: 293 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCACONH	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACO	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D (H)CCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aromatic	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1

Software:

NMRbox - data analysis

TOPSPIN - collection

NMRPipe - processing

CcpNMR - chemical shift assignment, peak picking

NMR spectrometers:

Bruker AVANCE III 800 MHz
Bruker AVANCE III 900 MHz

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