BMRB Entry 25152

Title:
Solution structure MTAbl13, a grafted MCoTI-II
Deposition date:
2014-08-15
Original release date:
2015-10-12
Authors:
Huang, Yen-Hua; Wang, Conan; Craik, David
Citation:

Citation: Huang, Yen-Hua; Henriques, Sonia; Wang, Conan; Thorstholm, Louise; Daly, Norelle; Kaas, Quentin; Craik, David. "Design of substrate-based BCR-ABL kinase inhibitors using the cyclotide scaffold"  Sci. Rep. 5, 12974-12974 (2015).
PubMed: 26264857

Assembly members:

Assembly members:
entity, polymer, 39 residues, 4148.762 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):
entity: CEAIYAAPKCRRDSDCPGAC ICRGNGYCGEAIYAAPFAR

Data sets:
Data typeCount
1H chemical shifts241

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 39 residues - 4148.762 Da.

1   CYSGLUALAILETYRALAALAPROLYSCYS
2   ARGARGASPSERASPCYSPROGLYALACYS
3   ILECYSARGGLYASNGLYTYRCYSGLYGLU
4   ALAILETYRALAALAPROPHEALAARG

Samples:

sample_1: entity 0.14 mM; D2O 10%; H2O 90%

sample_2: entity 0.14 mM; D2O 100%

sample_conditions_1: ionic strength: 0 M; pH: 3.6; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_2isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1

Software:

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

NMR spectrometers:

  • Bruker Avance 600 MHz

Related Database Links:

PDB
SP P82409
AlphaFold P82409