BMRB Entry 18875

Name: [Aba5,14]BTD-2
Published: 2013-02-27

Click here to enlarge.

PDB ID: 2m1p
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18875
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title:

[Aba5,14]BTD-2

Deposition date:

2012-12-04

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:
[Aba5,14]BTD-2, polymer, 18 residues, 1884.371 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):
[Aba5,14]BTD-2: GVCRXVCRRGVCRXVCRR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	54
1H chemical shifts	122

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	[Aba5,14]BTD-2	1

Entities:

Entity 1, [Aba5,14]BTD-2 18 residues - 1884.371 Da.

This is a head-to-tail cyclic peptide with a peptide bond between Arg18 and Gly1. Residues 5 and 14 are alpha-aminobutyric acid Aba (B)

1

GLY

VAL

CYS

ARG

ABU

VAL

CYS

ARG

GLY

2

VAL

CYS

ARG

ABU

VAL

CYS

ARG

Samples:

H2O_D2Osample: [Aba5,14]BTD-2 0.6 mM; DSS 10 ug; H2O 90%; D2O 10%

D2Osample: [Aba5,14]BTD-2 0.6 mM; DSS 10 ug; D2O 100%

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

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	H2O_D2Osample	isotropic	sample_conditions_1
2D 1H-1H NOESY	H2O_D2Osample	isotropic	sample_conditions_1
2D 1H-13C HSQC	D2Osample	isotropic	sample_conditions_1
2D DQF-COSY	H2O_D2Osample	isotropic	sample_conditions_1
2D 1H-1H ECOSY	D2Osample	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