BMRB Entry 36016

Name: Structure of roseltide rT1
Published: 2017-04-24

Click here to enlarge.

PDB ID: 5gsf
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36016
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

Structure of roseltide rT1

Deposition date:

2016-08-16

Original release date:

2017-04-24

Authors:

Xiao, T.; Tam, J.

Citation:

Citation: Loo, Shining; Kam, Antony; Xiao, Tianshu; Nguyen, Giang; Liu, Chuan Fa; Tam, James. "Identification and Characterization of Roseltide, a Knottin-type Neutrophil Elastase Inhibitor Derived from Hibiscus sabdariffa" Sci. Rep. 6, 39401-39401 (2016).
PubMed: 27991569

Assembly members:

Assembly members:
entity_1, polymer, 27 residues, 2629.219 Da.

Natural source:

Natural source: Common Name: Hibiscus sabdariffa Taxonomy ID: 183260 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Hibiscus sabdariffa

Experimental source:

Experimental source: Production method: na

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CIPRGGICLVALSGCCNSPG CIFGICA

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_2

Data type	Count
1H chemical shifts	160

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 27 residues - 2629.219 Da.

1

CYS

ILE

PRO

ARG

GLY

ILE

CYS

LEU

VAL

2

ALA

LEU

SER

GLY

CYS

ASN

SER

PRO

GLY

3

CYS

ILE

PHE

GLY

ILE

CYS

ALA

Samples:

sample_1: roseltide rT1 1.5 mM; TFA 1.3 mM; sodium chloride 0.3 mM; H2O 95%; D2O, [U-2H], 5%

sample_conditions_1: ionic strength: 0.3 mM; pH: 3.5; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

Bruker Avance 600 MHz