BMRB Entry 25506

Title:
Synthesis, Characterization and In Vitro Evaluation of New 99mTc/Re(V)-cyclized Octreotide Analogues: An Experimental and Computational Approach
Deposition date:
2015-02-26
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_1, polymer, 8 residues, Formula weight is not available
ReO, non-polymer, Formula weight is not available

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_1: XCYXKTCT

Data sets:
Data typeCount
13C chemical shifts32
1H chemical shifts56

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Re-SDPhe-TATE isomer 1, chain 11
2Re-SDPhe-TATE isomer 1, chain 21
3ReO2

Entities:

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

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

1   SDPheCYSTYRDTRLYSTHRCYSTHR

Entity 2, ReO - O1 Re1 - Formula weight is not available

1   Re1O1

Samples:

sample_1: Re-SDPhe-TATE isomer 1 5.3 mM; H2O 71%; D2O 10%; CD3CN 19%

sample_conditions_1: ionic strength: 0.0 mM; pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_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