BMRB Entry 25738

Name: Synthesis, Characterization and In Vitro Evaluation of New 99mTc/Re(V)-cyclized Octreotide Analogues: An Experimental and Computational Approach
Published: 2016-10-28

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25738

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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:

Synthesis, Characterization and In Vitro Evaluation of New 99mTc/Re(V)-cyclized Octreotide Analogues: An Experimental and Computational Approach

Deposition date:

2015-08-01

Original release date:

2016-10-28

Authors:

Li, Yawen; Ma, Lixin; Gaddam, Vikram; Gallazzi, Fabio; Hennkens, Heather; Harmata, Michael; Lewis, Michael; Deakyne, Carol; Jurisson, Silvia

Citation:

Citation: Li, Yawen; Ma, Lixin; Gaddam, Vikram; Gallazzi, Fabio; Hennkens, Heather; Harmata, Michael; Lewis, Michael; Deakyne, Carol; Jurisson, Silvia. "Synthesis, Characterization, and In Vitro Evaluation of New (99m)Tc/Re(V)-Cyclized Octreotide Analogues: An Experimental and Computational Approach" Inorg. Chem. 55, 1124-1133 (2016).
PubMed: 26789775

Assembly members:

Assembly members:
Re-SDPhe-TATE_isomer_2, polymer, 8 residues, Formula weight is not available
PERRHENATE, non-polymer, 250.205 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):
Re-SDPhe-TATE_isomer_2: XCYWKTCT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	27
1H chemical shifts	56

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Re-SDPhe-TATE isomer 2	1
2	Perrhenate	2

Entities:

Entity 1, Re-SDPhe-TATE isomer 2 8 residues - Formula weight is not available

residue 1 is a nonstandard amino acid; residue 4 is a D-Trp

1

SDF-1

CYS

TYR

TRP

LYS

THR

CYS

THR

Entity 2, Perrhenate - 250.205 Da.

1

REO

Samples:

sample_1: Re-SDPhe-TATE isomer 2 1 mM; H2O, n/a, 71%; D2O, n/a, 10%; CD3CN, n/a, 19%

sample_conditions_1: ionic strength: 0 M; pH: 4; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMR spectrometers:

Varian INOVA 600 MHz
Bruker Avance 800 MHz