BMRB Entry 34491

Name: Cortistatin analog with improved immunoregulatory activity
Published: 2021-01-26

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PDB ID: 6y1q
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34491
MolProbity Validation Chart

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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:

Cortistatin analog with improved immunoregulatory activity

Deposition date:

2020-02-13

Original release date:

2021-01-26

Authors:

Rol, A.

Citation:

Citation: Rol, A.; Todorovski, T.; Martin-Malpartida, P.; Escola, A.; Gonzalez-Rey, E.; Aragon, E.; Verdaguer, X.; Valles-Miret, M.; Farrera-Sinfreu, J.; Puig, E.; Fernandez-Carneado, J.; Ponsati, B.; Delgado, M.; Riera, A.; Macias, M.. "Structure-based design of a Cortistatin analogue with immunomodulatory activity in models of inflammatory bowel disease" Nat. Commun. 12, 1869-1869 (2021).
PubMed: 33767180

Assembly members:

Assembly members:
entity_1, polymer, 14 residues, 1766.154 Da.
entity_OCA, non-polymer, 144.211 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: PCKNXFXKTFTSCK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	106

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	2

Entities:

Entity 1, unit_1 14 residues - 1766.154 Da.

1

PRO

CYS

LYS

ASN

O6H

PHE

DTR

LYS

THR

PHE

2

THR

SER

CYS

LYS

Entity 2, unit_2 - C8 H16 O2 - 144.211 Da.

1

OCA

Samples:

sample_1: Analog 5 1 mM

sample_conditions_1: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 285 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D TOCSY	sample_1	isotropic	sample_conditions_1

Software:

X-PLOR, Brunger - refinement, structure calculation

XEASY, Bartels et al. - chemical shift assignment, peak picking

TopSpin, Bruker Biospin - collection

NMR spectrometers:

Bruker AVANCE III 600 MHz