BMRB Entry 30324

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

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PDB ID: 5wow
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30324
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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: Kwon, S.; Duarte, J.; Li, Z.; Cheneval, O.; Durek, T.; Schroeder, C.; Craik, D.; Ploegh, H.. "Targeted delivery of cyclotides via conjugation to a nanobody" ACS Chemical Biology ., .-..

Assembly members:
Two inhibitor peptide topologies 2, polymer, 39 residues, 4247.842 Da.

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

Experimental source: Production method: chemical synthesis

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

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	105
15N chemical shifts	40
1H chemical shifts	236

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 39 residues - 4247.842 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

TYR

PRO

TYR

ASP

VAL

PRO

ASP

TYR

ALA

Samples:

sample_1: MCoTI-HA 0.5 mM

sample_2: MCoTI-HA 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 DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H E COSY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	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 simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts