BMRB Entry 25835

Name: NMR structure of OtTx1a - AMP in DPC micelles
Published: 2016-09-29

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PDB ID: 2n85
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25835
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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 OtTx1a - AMP in DPC micelles

Deposition date:

2015-10-05

Original release date:

2016-09-29

Authors:

Nadezhdin, Kirill; Romanovskaya, Daria; Sachkova, Maria; Vassilevski, Alexander; Grishin, Evgeny; Kovalchuk, Sergey; Arseniev, Alexander

Citation:

Citation: Nadezhdin, Kirill; Romanovskaya, Daria; Sachkova, Maria; Vassilevski, Alexander; Grishin, Evgeny; Kovalchuk, Sergey; Arseniev, Alexander. "NMR structure of OtTx1a - AMP in DPC micelles" .

Assembly members:

Assembly members:
entity, polymer, 41 residues, 4832.061 Da.

Natural source:

Natural source: Common Name: spiders Taxonomy ID: 666126 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Oxyopes Takobius

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: none Vector: none

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity: KFKWGKLFSTAKKLYKKGKK LSKNKNFKKALKFGKQLAKN L

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	125
1H chemical shifts	319

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 41 residues - 4832.061 Da.

1

LYS

PHE

LYS

TRP

GLY

LYS

LEU

PHE

SER

THR

2

ALA

LYS

LEU

TYR

LYS

GLY

LYS

3

LEU

SER

LYS

ASN

LYS

ASN

PHE

LYS

ALA

4

LEU

LYS

PHE

GLY

LYS

GLN

LEU

ALA

LYS

ASN

5

LEU

Samples:

sample_1: entity 0.6 mM; DPC 60 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 3.3; pressure: 1 atm; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	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

Software:

Molmol, Koradi, Billeter and Wuthrich - structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

CARA, Keller and Wuthrich - chemical shift assignment

TALOS, Cornilescu, Delaglio and Bax - angle prediction

TOPSPIN, Bruker Biospin - collection, data analysis, processing

NMR spectrometers:

Bruker Avance 800 MHz

UNP	P86716
AlphaFold	S4TYR3