BMRB Entry 25394

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR25394
MolProbity Validation Chart

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Title:
complex structure of Dvl PDZ domain with ligand
Deposition date:
2015-12-28
Original release date:
2015-12-28
Authors:
Zhang, Xinxin; Zheng, Jie
Citation:

Citation: Zhang, Xinxin; Zheng, Jie. "Protein-ligand interaction decoded by NMR chemical shift analysis"  .

Assembly members:

Assembly members:
entity_1, polymer, 90 residues, 9632.958 Da.
entity_2, polymer, 3 residues, 303.360 Da.

Natural source:

Natural source:   Common Name: Mouse   Taxonomy ID: 10090   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Mus musculus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET28a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: NIITVTLNMERHHFLGISIV GQSNDRGDGGIYIGSIMKGG AVAADGRIEPGDMLLQVNDV NFENMSNDDAVRVLREIVSQ TGPISLTVAK
entity_2: XWV

Data sets:
Data typeCount
13C chemical shifts24
1H chemical shifts65

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_22

Entities:

Entity 1, entity_1 90 residues - 9632.958 Da.

1   ASNILEILETHRVALTHRLEUASNMETGLU
2   ARGHISHISPHELEUGLYILESERILEVAL
3   GLYGLNSERASNASPARGGLYASPGLYGLY
4   ILETYRILEGLYSERILEMETLYSGLYGLY
5   ALAVALALAALAASPGLYARGILEGLUPRO
6   GLYASPMETLEULEUGLNVALASNASPVAL
7   ASNPHEGLUASNMETSERASNASPASPALA
8   VALARGVALLEUARGGLUILEVALSERGLN
9   THRGLYPROILESERLEUTHRVALALALYS

Entity 2, entity_2 3 residues - 303.360 Da.

1   PHQTRPVAL

Samples:

sample_1: entity_1, [U-100% 13C; U-100% 15N], 1 mM; entity_2 10 mM; potassium phosphate 100 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 7.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1

Software:

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

NMR spectrometers:

  • Bruker Avance 600 MHz