BMRB Entry 34264

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34264
MolProbity Validation Chart

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Title:
exendin-4 based dual GLP-1/glucagon receptor agonist
Deposition date:
2018-04-25
Original release date:
2018-06-25
Authors:
Evers, A.; Kurz, M.
Citation:

Citation: Evers, A.; Bossart, M.; Pfeiffer-Marek, S.; Elvert, R.; Schreuder, H.; Kurz, M.; Stengelin, S.; Lorenz, M.; Herling, A.; Konkar, A.; Lukasczyk, U.; Pfenninger, A.; Lorenz, K.; Haack, T.; Kadereit, D.; Wagner, M.. "Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists Specifically Optimized for Multi-dose Formulations."  J. Med. Chem. 6, 5580-5593 (2018).
PubMed: 29879354

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, 4142.586 Da.
entity_EVT, non-polymer, 514.652 Da.

Natural source:

Natural source:   Common Name: Gila monster   Taxonomy ID: 8554   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Heloderma suspectum

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: HXQGTFTSDLSKQKDEQRAK LFIEWLXAGGPSSGAPPPSX

Data sets:
Data typeCount
1H chemical shifts258

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 40 residues - 4142.586 Da.

1   HISAIBGLNGLYTHRPHETHRSERASPLEU
2   SERLYSGLNLYSASPGLUGLNARGALALYS
3   LEUPHEILEGLUTRPLEUAIBALAGLYGLY
4   PROSERSERGLYALAPROPROPROSERNH2

Entity 2, entity_2 - C26 H46 N2 O8 - 514.652 Da.

1   EVT

Samples:

sample_1: Peptide 5 5 mg/mL; sodium phosphate 35 mM

sample_conditions_1: ionic strength: 35 mM; pH: 5.0; pressure: 1 Pa; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H COSYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

Topsin v3.2, Bruker Biospin - chemical shift assignment

SYBYL v2.1.1, Tripos - structure calculation

CARA vRelease 1.8.4.2, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

  • Bruker 1 700 MHz
  • Bruker 2 500 MHz