BMRB Entry 18937

Name: [Aba3,5,7,12,14,16]BTD-2
Published: 2013-02-27

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PDB ID: 2m2x
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18937
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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:

[Aba3,5,7,12,14,16]BTD-2

Deposition date:

2013-01-03

Original release date:

2013-02-27

Authors:

Conibear, Anne; Rosengren, K. Johan; Daly, Norelle; Troiera Henriques, Sonia; Craik, David

Citation:

Citation: Conibear, Anne; Rosengren, K. Johan; Daly, Norelle; Henriques, Sonia Troeira; Craik, David. "The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity." J. Biol. Chem. 288, 10830-10840 (2013).
PubMed: 23430740

Assembly members:

Assembly members:
[Aba3,5,7,12,14,16]BTD-2, polymer, 18 residues, 488.589 Da.
ALPHA-AMINOBUTYRIC ACID, non-polymer, 103.120 Da.

Natural source:

Natural source: Common Name: Olive baboon Taxonomy ID: 9555 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Papio anubis

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
[Aba3,5,7,12,14,16]BTD-2: GVXRXVXRRGVXRXVXRR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	54
1H chemical shifts	138

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1_1	1
2	entity_1_2	1

Entities:

Entity 1, entity_1_1 18 residues - 488.589 Da.

Residues 3, 5, 7, 12, 14, and 16 are alpha-aminobutyric acid (B).

1

GLY

VAL

ABA

ARG

ABA

VAL

ABA

ARG

GLY

2

VAL

ABA

ARG

ABA

VAL

ABA

ARG

Samples:

sample_1: [Aba3,5,7,12,14,16]BTD-2 0.4 mM; DSS 10 ug; H2O 90%; D2O 10%

sample_2: [Aba3,5,7,12,14,16]BTD-2 0.5 mM; DSS 10 ug; D2O 100%

sample_conditions_1: pH: 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
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H ECOSY	sample_2	isotropic	sample_conditions_1

Software:

CcpNMR v2.1, CCPN - chemical shift assignment, data analysis, peak picking

TOPSPIN v2.1, Bruker Biospin - collection, processing

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

CNS v2.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker Avance 500 MHz
Bruker Avance 600 MHz