BMRB Entry 36023

Name: NMR structure of SLBA, a chimera of SFTI
Published: 2017-07-31

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PDB ID: 5h1h
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36023
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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 structure of SLBA, a chimera of SFTI

Deposition date:

2016-10-10

Original release date:

2017-07-31

Authors:

Xiao, T.; Tam, J.

Citation:

Citation: Qiu, Y.; Taichi, M.; Wei, N.; Yang, H.; Luo, K.; Tam, J.. "An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor." J. Med. Chem. 60, 504-510 (2017).
PubMed: 27977181

Assembly members:

Assembly members:
Bradykinin-trypsin inhibitor secondary loop chimera, polymer, 16 residues, 1780.102 Da.

Natural source:

Natural source: Common Name: Helianthus annuus Taxonomy ID: 4232 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Helianthus annuus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Bradykinin-trypsin inhibitor secondary loop chimera: CFPDGRCKRPPGFSPL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	81

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 16 residues - 1780.102 Da.

1

CYS

PHE

PRO

ASP

GLY

ARG

CYS

LYS

ARG

PRO

2

PRO

GLY

PHE

SER

PRO

LEU

Samples:

sample_1: SLBA 1.5 mM; TFA 0.01%; sodium chloride 1 mM; H2O 95%; D2O, [U-2H], 5%

sample_conditions_1: ionic strength: 1 mM; 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

Software:

CNS - refinement

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

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker AvanceII 600 MHz