BMRB Entry 25928

Name: NMR solution structure of vitamin B12 conjugates of PYY3-36
Published: 2016-09-15

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PDB ID: 2na5
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25928
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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:

NMR solution structure of vitamin B12 conjugates of PYY3-36

Deposition date:

2016-09-15

Original release date:

2016-09-15

Authors:

Doyle, R.; Henry, K.; Roth, C.; Kerwood, D.; Allis, D.; Holz, G.; Zubieta, J.

Citation:

Citation: Henry, Kelly; Kerwood, Deborah; Allis, Damian; Workinger, Jayme; Bonaccorso, Ron; Holz, George; Roth, Christian; Zubieta, Jon; Doyle, Robert. "Solution Structure and Constrained Molecular Dynamics Study of Vitamin B12 Conjugates of the Anorectic Peptide PYY(3-36)" ChemMedChem 11, 1015-1021 (2016).
PubMed: 27027248

Assembly members:

Assembly members:
vitamin_B12_conjugate_of_PYY3-36, polymer, 35 residues, 4007.475 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
vitamin_B12_conjugate_of_PYY3-36: IXPEAPGEDASPEELNRYYA SLRHYLNLVVTRQRY

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	214

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	vitamin B12 conjugate of PYY3-36	1

Entities:

Entity 1, vitamin B12 conjugate of PYY3-36 35 residues - 4007.475 Da.

1

ILE

LCT

PRO

GLU

ALA

PRO

GLY

GLU

ASP

ALA

2

SER

PRO

GLU

LEU

ASN

ARG

TYR

ALA

3

SER

LEU

ARG

HIS

TYR

LEU

ASN

LEU

VAL

4

THR

ARG

GLN

ARG

TYR

Samples:

sample_1: vitamin B12 conjugate of PYY3-36 1 ± .2 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 5.5; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN v1.3, Bruker Biospin - chemical shift assignment, chemical shift calculation, collection

NMR spectrometers:

Bruker DRX 500 MHz