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 30307

Title: Impact of IR active probes on PDZ3 and its ligand binding studied by NMR and X-ray crystallography   PubMed: 28950050

Deposition date: 2017-06-19 Original release date: 2017-12-08

Authors: Lehner, F.; Kudlinzki, D.; Schwalbe, H.; Silvers, R.

Citation: Lehner, F.; Kudlinzki, D.; Richter, C.; Muller-Werkmeister, H.; Eberl, K.; Bredenbeck, J.; Schwalbe, H.; Silvers, R.. "Impact of Azidohomoalanine Incorporation on Protein Structure and Ligand Binding."  Chembiochem 18, 2340-2350 (2017).

Assembly members:
entity_1, polymer, 102 residues, 11006.229 Da.

Natural source:   Common Name: Rat   Taxonomy ID: 10116   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Rattus norvegicus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: FLGEEDIPREPRRIVIHRGS TGLGFNIIGGEDGEGIFISF XLAGGPADLSGELRKGDQIL SVNGVDLRNASHEQAAIALK NAGQTVTIIAQYKPEEYSRF EA

Data sets:
Data typeCount
13C chemical shifts313
15N chemical shifts92
1H chemical shifts614

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 102 residues - 11006.229 Da.

1   PHELEUGLYGLUGLUASPILEPROARGGLU
2   PROARGARGILEVALILEHISARGGLYSER
3   THRGLYLEUGLYPHEASNILEILEGLYGLY
4   GLUASPGLYGLUGLYILEPHEILESERPHE
5   AZHLEUALAGLYGLYPROALAASPLEUSER
6   GLYGLULEUARGLYSGLYASPGLNILELEU
7   SERVALASNGLYVALASPLEUARGASNALA
8   SERHISGLUGLNALAALAILEALALEULYS
9   ASNALAGLYGLNTHRVALTHRILEILEALA
10   GLNTYRLYSPROGLUGLUTYRSERARGPHE
11   GLUALA

Samples:

sample_1: PDZ3, [U-98% 13C; U-98% 15N], 0.5 mM; sodium phosphate 50 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1not availablesample_conditions_1
2D 1H-1H NOESYsample_1not availablesample_conditions_1
3D 1H-15N NOESYsample_1not availablesample_conditions_1
3D 1H-13C NOESYsample_1not availablesample_conditions_1
2D 13C-15N df-NOESYsample_1not availablesample_conditions_1
3D 15N edited 13C-15N df-NOESYsample_1not availablesample_conditions_1
3D 13C edited 13C-15N df-NOESYsample_1not availablesample_conditions_1
3D HNCACBsample_1not availablesample_conditions_1
3D HCCCONHsample_1not availablesample_conditions_1
3D HNHAsample_1not availablesample_conditions_1
3D HNCOsample_1not availablesample_conditions_1

Software:

CYANA v3.97, Guentert, P. - structure calculation

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

  • Bruker Avance III HD 700 MHz
  • Bruker DRX 800 MHz
  • Bruker Avance III HD 800 MHz
  • Bruker Avance III HD 600 MHz

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