BMRB Entry 30323

Name: Solution NMR structure of cyclotide MCoTI-I
Published: 2018-07-30

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PDB ID: 5wov
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30323
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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:

Solution NMR structure of cyclotide MCoTI-I

Deposition date:

2017-08-03

Original release date:

2018-07-30

Authors:

Schroeder, C.; Kwon, S.

Citation:

Citation: Kwon, Soohyun; Duarte, Joao; Li, Zeyang; Ling, Jingjing; Cheneval, Olivier; Durek, Thomas; Schroeder, Christina; Craik, David; Ploegh, Hidde. "Targeted Delivery of Cyclotides via Conjugation to a Nanobody" ACS Chem. Biol. 13, 2973-2980 (2018).
PubMed: 30248263

Assembly members:

Assembly members:
Two inhibitor peptide topologies 2, polymer, 34 residues, 3510.002 Da.

Natural source:

Natural source: Common Name: Spiny bitter cucumber Taxonomy ID: 3674 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Momordica cochinchinensis

Experimental source:

Experimental source: Production method: recombinant technology Host organism: synthetic construct

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Two inhibitor peptide topologies 2: GGVCPKILQRCRRDSDCPGA CICRGNGYCGSGSD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	88
15N chemical shifts	37
1H chemical shifts	199

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 34 residues - 3510.002 Da.

1

GLY

VAL

CYS

PRO

LYS

ILE

LEU

GLN

ARG

2

CYS

ARG

ASP

SER

ASP

CYS

PRO

GLY

ALA

3

CYS

ILE

CYS

ARG

GLY

ASN

GLY

TYR

CYS

GLY

4

SER

GLY

SER

ASP

Samples:

sample_1: MCoTI-I 0.5 mM

sample_2: MCoTI-I 0.5 mM

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 3.0; 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-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H E.COSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - chemical shift assignment, peak picking

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks