BMRB Entry 36583

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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/BMR36583
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry

Title:
Solution NMR structure of trans X-Pro peptide bond conformer of a single disulfide conopeptide Mo1853
Deposition date:
2023-07-16
Original release date:
2025-12-12
Authors:
Kancherla, A.; Sarma, S.
Citation:

Citation: Kancherla, A.; Sarma, S.. "Solution structures and thermodynamics of cis-trans X-Pro conformers of a novel single disulfide conopeptide."  Indian J.Biochem.Biophys. 60, 710-728 (2023).

Assembly members:

Assembly members:
Mo1853, polymer, 17 residues, 1858.217 Da.

Natural source:

Natural source:   Common Name: Conus monile   Taxonomy ID: 351660   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus monile

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Mo1853: LVSGCNFVYVKPCRGGR

Data sets:
Data typeCount
13C chemical shifts33
1H chemical shifts113

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 17 residues - 1858.217 Da.

1   LEUVALSERGLYCYSASNPHEVALTYRVAL
2   LYSPROCYSARGGLYGLYARG

Samples:

sample_1: Mo1853 1 mM; Dodecylphosphorylcholine, d-36, 5 mM; H2O 90%; D2O, [U-2H], 10%

sample_2: Mo1853 1 mM; H2O 90%; D2O, [U-2H], 10%

sample_conditions_1: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 303 K

sample_conditions_2: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 278 K

sample_conditions_3: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 283 K

sample_conditions_4: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 288 K

sample_conditions_5: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 293 K

sample_conditions_6: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 298 K

sample_conditions_7: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 303 K

sample_conditions_8: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 308 K

sample_conditions_9: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 313 K

sample_conditions_10: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 318 K

sample_conditions_11: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 323 K

sample_conditions_12: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 328 K

sample_conditions_13: ionic strength: 0 M; pH: 6; pressure: 1 atm; temperature: 332 K

Experiments:

NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D TOCSYsample_1isotropicsample_conditions_1
2D NOESYsample_1isotropicsample_conditions_1
2D ROESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
1D Protonsample_1isotropicsample_conditions_1
2D TOCSYsample_2isotropicsample_conditions_2
2D TOCSYsample_2isotropicsample_conditions_3
2D TOCSYsample_2isotropicsample_conditions_4
2D TOCSYsample_2isotropicsample_conditions_5
2D TOCSYsample_2isotropicsample_conditions_6
2D TOCSYsample_2isotropicsample_conditions_7
2D TOCSYsample_2isotropicsample_conditions_8
2D TOCSYsample_2isotropicsample_conditions_9
2D TOCSYsample_2isotropicsample_conditions_10
2D TOCSYsample_2isotropicsample_conditions_11
2D TOCSYsample_2isotropicsample_conditions_12
2D TOCSYsample_2isotropicsample_conditions_13

Software:

CcpNmr Analysis v2.4, CCPN - chemical shift assignment

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

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

NMR spectrometers:

  • Bruker AVANCE 700 MHz