BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 25177

Title: Solution Structure of a De Novo Designed Peptide that Sequesters Toxic Heavy Metals   PubMed: 25790102

Authors: Plegaria, Jefferson; Zuiderweg, Erik; Stemmler, Timothy; Pecoraro, Vincent

Citation: Plegaria, Jefferson; Zuiderweg, Erik; Stemmler, Timothy; Pecoraro, Vincent. "Apoprotein Structure and Metal Binding Characterization of a De Novo Designed Peptide, alpha 3DIV, that Sequesters Toxic Heavy Metals"  Biochemistry 54, 2858-2873 (2015).

Assembly members:
entity, polymer, 73 residues, 8090.151 Da.

Natural source:   Common Name: E. coli   Taxonomy ID: 469008   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
entity: MGSWAEFKQRLAAIKTRCQA LGGSEAECAAFEKEIAAFES ELQAYKGKGNPEVEALRKEA AAIRDECQAYRHN

Data sets:
Data typeCount
13C chemical shifts298
15N chemical shifts69
1H chemical shifts457

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 73 residues - 8090.151 Da.

1   METGLYSERTRPALAGLUPHELYSGLNARG
2   LEUALAALAILELYSTHRARGCYSGLNALA
3   LEUGLYGLYSERGLUALAGLUCYSALAALA
4   PHEGLULYSGLUILEALAALAPHEGLUSER
5   GLULEUGLNALATYRLYSGLYLYSGLYASN
6   PROGLUVALGLUALALEUARGLYSGLUALA
7   ALAALAILEARGASPGLUCYSGLNALATYR
8   ARGHISASN

Samples:

sample_1: sodium chloride 100 mM; sodium azide 0.5%; PMSF 0.05 mM; TCEP 0.8 mM; entity, [U-100% 13C; U-100% 15N], 1 mM; H2O 90%; D2O 10%

sample_2: sodium chloride 100 mM; sodium azide 0.5%; PMSF 0.05 mM; TCEP 0.8 mM; entity, [U-100% 13C; U-100% 15N], 1 mM; D2O 100%

sample_conditions_1: ionic strength: 100 mM; pH: 7; pressure: 1 atm; temperature: 273 K

sample_conditions_2: ionic strength: 100 mM; pH: 7; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_2
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_2

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

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

SPARKY, Goddard - data analysis, peak picking

TALOS, Cornilescu, Delaglio and Bax - geometry optimization

NMR spectrometers:

  • Agilent INOVA 800 MHz

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