BMRB Entry 30750

Name: NMR solution structure of leech peptide HSTX-I
Published: 2020-06-19

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PDB ID: 6wqr
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30750
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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 solution structure of leech peptide HSTX-I

Deposition date:

2020-04-29

Original release date:

2020-06-19

Authors:

Schroeder, C.; McMahon, K.

Citation:

Citation: McMahon, Kirsten; Tay, Bryan; Deuis, Jennifer; Tanaka, Brian; Peigneur, Steve; Jin, Ai-Hua; Tytgat, Jan; Waxman, Stephen; Dib-Hajj, Sulayman; Vetter, Irina; Schroeder, Christina. "Pharmacological activity and NMR solution structure of the leech peptide HSTX-I" Biochem. Pharmacol. ., 114082-114082 (2020).
PubMed: 32524995

Assembly members:

Assembly members:
entity_1, polymer, 24 residues, 2625.178 Da.

Natural source:

Natural source: Common Name: Indian leech Taxonomy ID: 13555 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Haemadipsa sylvestris

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ACKEYWECGAFLFCIEGICV PMIX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	62
15N chemical shifts	16
1H chemical shifts	157

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 24 residues - 2625.178 Da.

1

ALA

CYS

LYS

GLU

TYR

TRP

GLU

CYS

GLY

ALA

2

PHE

LEU

PHE

CYS

ILE

GLU

GLY

ILE

CYS

VAL

3

PRO

MET

ILE

NH2

Samples:

sample_1: HSTX-I 2 mg/mL

sample_2: HSTX-I 2 mg/mL

sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D	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-15N HSQC	sample_1	isotropic	sample_conditions_1
1D	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2

Software:

TopSpin, Bruker Biospin - collection, processing

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

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

NMR spectrometers:

Bruker AVANCE III 600 MHz

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