BMRB Entry 6627

Name: Structure of cyclotide Kalata B1 in DPC micelles solution
Published: 2006-08-07

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PDB ID: 1znu
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6627
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Structure of cyclotide Kalata B1 in DPC micelles solution

Deposition date:

2005-05-12

Original release date:

2006-08-07

Authors:

Shenkarev, Zakhar; Nadezhdin, Kirill

Citation:

Citation: Shenkarev, Zakhar; Nadezhdin, Kirill; Sobol, Vladimir; Sobol, Alexander; Skjeldal, Lars; Arseniev, Alexander. "Conformation and mode of membrane interaction in cyclotides" FEBS J. 273, 2658-2672 (2006).
PubMed: 16817894

Assembly members:

Assembly members:
Kalata B1, polymer, 29 residues, Formula weight is not available

Natural source:

Natural source: Common Name: Oldenlandia affinis Taxonomy ID: 60225 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Rubiaceae Oldenlandia

Experimental source:

Experimental source: Production method: Purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Kalata B1: CGETCVGGTCNTPGCTCSWP VCTRNGLPV

Data sets:

assigned_chemical_shifts
- chem_shift_list_1
- chem_shift_list_2
coupling_constants
- J_coupling_list_1
- J_coupling_list_2

Data type	Count
13C chemical shifts	111
1H chemical shifts	303
coupling constants	100

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Kalata B1	1

Entities:

Entity 1, Kalata B1 29 residues - Formula weight is not available

The numbering is arbitrary as peptide is cyclic, original numbering starts from S18.

1

CYS

GLY

GLU

THR

CYS

VAL

GLY

THR

CYS

2

ASN

THR

PRO

GLY

CYS

THR

CYS

SER

TRP

PRO

3

VAL

CYS

THR

ARG

ASN

GLY

LEU

PRO

VAL

Samples:

sample_1: Kalata B1 3.6 mM; DPC, [U-98% 2D], 216 mM; D2O 10%; H2O 90%

sample_2: Kalata B1 3.6 mM; D2O 100%

conditions_1: ionic strength: 0 M; pH: 2.8; temperature: 313 K

conditions_2: ionic strength: 0 M; pH: 2.8; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	not available	not available	not available
2D TOCSY	not available	not available	not available
DQF COSY	not available	not available	not available
1H13C HSQC	not available	not available	not available
HMBC	not available	not available	not available
NOESY - infit	not available	not available	not available
COSY -acme	not available	not available	not available
long-range band selective HMQC	not available	not available	not available
quantitative J correlation	not available	not available	not available

Software:

No software information available

NMR spectrometers:

Varian UNITY 600 MHz
Bruker DRX 500 MHz