BMRB Entry 17015

Name: CUPIENNIN 1A, NMR, MINIMIZED AVERAGE STRUCTURE
Published: 2011-06-01

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PDB ID: 2k38
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17015
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

CUPIENNIN 1A, NMR, MINIMIZED AVERAGE STRUCTURE

Deposition date:

2010-06-22

Original release date:

2011-06-01

Authors:

Pukala, T.; Boland, M.; Gehman, J.; Kuhn-Nentwig, L.; Separovic, F.; Bowie, J.

Citation:

Citation: Pukala, Tara; Boland, Martin; Gehman, John; Kuhn-Nentwig, Lucia; Separovic, Frances; Bowie, John. "Solution structure and interaction of cupiennin 1a, a spider venom peptide, with phospholipid bilayers." Biochemistry 46, 3576-3585 (2007).
PubMed: 17319697

Assembly members:

Assembly members:
CUPIENNIN_1A, polymer, 35 residues, 3807.631 Da.

Natural source:

Natural source: Common Name: spider Taxonomy ID: 6928 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Cupiennius salei

Experimental source:

Experimental source: Production method: purified from the natural source Host organism: Cupiennius Salei

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CUPIENNIN_1A: GFGALFKFLAKKVAKTVAKQ AAKQGAKYVVNKQME

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	35
1H chemical shifts	268

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CUPIENNIN 1A	1

Entities:

Entity 1, CUPIENNIN 1A 35 residues - 3807.631 Da.

1

GLY

PHE

GLY

ALA

LEU

PHE

LYS

PHE

LEU

ALA

2

LYS

VAL

ALA

LYS

THR

VAL

ALA

LYS

GLN

3

ALA

LYS

GLN

GLY

ALA

LYS

TYR

VAL

4

ASN

LYS

GLN

MET

GLU

Samples:

sample_1: CUPIENNIN 1A 2 mM; trifluoroethanol; water

sample_conditions_1: pH: 2.6; 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
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

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

ARIA, Linge, O'Donoghue and Nilges - structure solution

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz

PDB	2K38
SP	B3EWU1 P83619
AlphaFold	B3EWU1 P83619