BMRB Entry 34240

Title:
Protein environment affects the water-tryptophan binding mode. Molecular dynamics simulations of Engrailed homeodomain mutants
Deposition date:
2018-03-02
Original release date:
2019-03-28
Authors:
Trosanova, Z.; Zachrdla, M.; Jansen, S.; Srb, P.; Zidek, L.; Kozelka, J.
Citation:

Citation: Spackova, N.; Trosanova, Z.; Sebesta, F.; Jansen, S.; Burda, J.; Srb, P.; Zachrdla, M.; Zidek, L.; Kozelka, J.. "Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants."  Phys. Chem. Chem. Phys. 20, 12664-12677 (2018).
PubMed: 29696277

Assembly members:

Assembly members:
entity_1, polymer, 64 residues, 7626.657 Da.
entity_HOH, water, 18.015 Da.

Natural source:

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

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pETM11

Entity Sequences (FASTA):

Data sets:
Data typeCount
1H chemical shifts466

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 64 residues - 7626.657 Da.

1   GLYALAMETGLULYSARGPROARGTHRALA
2   PHESERSERGLUGLNLEUALAARGLEULYS
3   ARGGLUPHEASNGLUASNARGTYRLEUTHR
4   GLUARGARGARGGLNGLNLEUSERSERGLU
5   LEUGLYLEUASNGLUALAGLNILELYSILE
6   TRPPHEGLNASNGLUARGALALYSILELYS
7   LYSSERGLYSER

Entity 2, entity_2 - 18.015 Da.

1   HOH

Samples:

sample_1: EnHD_K52E 1 mM

sample_conditions_1: ionic strength: 150 mM; pH: 5.7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1anisotropicsample_conditions_1

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

SPARKY, Goddard - chemical shift assignment, peak picking

NMR spectrometers:

  • Bruker AvanceIII 850 MHz