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 34432

Title: Protein allostery of the WW domain at atomic resolution: apo structure   PubMed: 32797659

Deposition date: 2019-09-18 Original release date: 2020-09-25

Authors: Strotz, D.; Orts, J.; Friedmann, M.; Guntert, P.; Vogeli, B.; Riek, R.

Citation: Strotz, Dean; Orts, Julilen; Kadavath, Harindranath; Friedmann, Michael; Ghosh, Dhiman; Olsson, Simon; Chi, Celestine; Pokharna, Aditya; Guntert, Peter; Vogeli, Beat; Riek, Roland. "Protein allostery of the WW domain at atomic resolution"  Angew. Chem. Int. Ed. Engl. ., .-. (2020).

Assembly members:
entity_1, polymer, 35 residues, 4105.579 Da.

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

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

Entity Sequences (FASTA):
entity_1: SKLPPGWEKRMSRNSGRVYY FNHITNASQFERPSG

Data sets:
Data typeCount
13C chemical shifts109
15N chemical shifts35
1H chemical shifts230

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 35 residues - 4105.579 Da.

1   SERLYSLEUPROPROGLYTRPGLULYSARG
2   METSERARGASNSERGLYARGVALTYRTYR
3   PHEASNHISILETHRASNALASERGLNPHE
4   GLUARGPROSERGLY

Samples:

sample_1: Pin1 WW domain, [U-100% 13C; U-100% 15N], 1.2 nM; K2PO4 10 mM; NaCl 100 mM; NaN3 0.02%

sample_conditions_1: ionic strength: 0.15 M; pH: 6.0; pressure: 1 atm; temperature: 277.15 K

Experiments:

NameSampleSample stateSample conditions
3D NOESYsample_1isotropicsample_conditions_1

Software:

CYANA v3.98.12, Gunter, Buchner - structure calculation

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - peak picking

CcpNmr Analysis, CCPN - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 700 MHz

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