BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 19585

Title: Solution structure of a computational designed dimer based on the engrailed homeodomain structure

Deposition date: 2013-10-26 Original release date: 2015-04-07

Authors: Mou, Yun; Huang, Po-Ssu; Hsu, Fang-Ciao; Huang, Shing-Jong; Mayo, Stephen

Citation: Mou, Yun; Huang, Po-Ssu; Hsu, Fang-Ciao; Huang, Shing-Jong; Mayo, Stephen. "Computational design and experimental verification of a symmetric homodimer"  Proc. Natl. Acad. Sci. U.S.A. ., .-..

Assembly members:
entity, polymer, 66 residues, 8446.623 Da.

Natural source:   Common Name: fruit fly   Taxonomy ID: 7227   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Drosophila melanogaster

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
entity: MEKRPRTEFSEEQKKALDLA FYFDRRLTPEWRRYLSQRLG LNEEQIERWFRRKEQQIGWS HPQFEK

Data sets:
Data typeCount
13C chemical shifts260
15N chemical shifts63
1H chemical shifts414

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_21

Entities:

Entity 1, entity_1 66 residues - 8446.623 Da.

1   METGLULYSARGPROARGTHRGLUPHESER
2   GLUGLUGLNLYSLYSALALEUASPLEUALA
3   PHETYRPHEASPARGARGLEUTHRPROGLU
4   TRPARGARGTYRLEUSERGLNARGLEUGLY
5   LEUASNGLUGLUGLNILEGLUARGTRPPHE
6   ARGARGLYSGLUGLNGLNILEGLYTRPSER
7   HISPROGLNPHEGLULYS

Samples:

sample_1: entity, [U-100% 13C; U-100% 15N], 1.9 mg/mL; sodium chloride 100 mM; DTT 10 mM; sodium azide 0.02%; calcium chloride 5 mM; ammonium acetate 20 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 4.5; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D HCACOsample_1isotropicsample_conditions_1

Software:

ARIA, Linge, O, . - structure solution

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

PDB

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts