BMRB Entry 34119

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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/BMR34119
MolProbity Validation Chart

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Title:
exendin-4 variant with dual GLP-1 / glucagon receptor activity
Deposition date:
2017-03-24
Original release date:
2018-02-23
Authors:
Evers, A.; Kurz, M.
Citation:

Citation: Evers, Andreas; Haack, Torsten; Lorenz, Martin; Bossart, Martin; Elvert, Ralf; Henkel, Bernd; Stengelin, Siegfried; Kurz, Michael; Glien, Maike; Dudda, Angela; Lorenz, Katrin; Kadereit, Dieter; Wagner, Michael. "Design of Novel Exendin-Based Dual Glucagon-like Peptide 1 (GLP-1)/Glucagon Receptor Agonists"  J. Med. Chem. 60, 4293-4303 (2017).
PubMed: 28448133

Assembly members:

Assembly members:
entity_1, polymer, 40 residues, 4219.567 Da.
entity_D6M, non-polymer, 385.538 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: HXQGTFTSDLSKQKDSRRAQ DFIEWLKNGGPSSGAPPPSX

Data sets:
Data typeCount
1H chemical shifts252

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 - 4219.567 Da.

1   HISDSNGLNGLYTHRPHETHRSERASPLEU
2   SERLYSGLNLYSASPSERARGARGALAGLN
3   ASPPHEILEGLUTRPLEULYSASNGLYGLY
4   PROSERSERGLYALAPROPROPROSERNH2

Entity 2, entity_2 - C21 H39 N O5 - 385.538 Da.

1   D6M

Samples:

sample_1: Peptid 14 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