BMRB Entry 30267

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30267
MolProbity Validation Chart

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Title:
De Novo Design of Novel Covalent Constrained Meso-size Peptide Scaffolds with Unique Tertiary Structures
Deposition date:
2017-03-03
Original release date:
2017-09-25
Authors:
Dang, B.; Wu, H.; Mulligan, V.; Mravic, M.; Wu, Y.; Lemmin, T.; Ford, A.; Silva, D.; Baker, D.; DeGrado, W.
Citation:

Citation: Dang, Bobo; Wu, Haifan; Mulligan, Vikram Khipple; Mravic, Marco; Wu, Yibing; Lemmin, Thomas; Ford, Alexander; Silva, Daniel-Adriano; Baker, David; DeGrado, William. "De novo design of covalently constrained mesosize protein scaffolds with unique tertiary structures"  Proc. Natl. Acad. Sci. U.S.A. 114, 10852-10857 (2017).
PubMed: 28973862

Assembly members:

Assembly members:
20-mer Peptide, polymer, 20 residues, 2267.514 Da.
1,3,5-tris(bromomethyl)benzene, non-polymer, 356.880 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: 32630   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
20-mer Peptide: KNPEAEEITRCKKLLDDSSS

Data sets:
Data typeCount
13C chemical shifts174
1H chemical shifts329

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_11
3entity_11
4entity_22

Entities:

Entity 1, entity_1 20 residues - 2267.514 Da.

1   LYSASNPROGLUALAGLUGLUILETHRARG
2   CYSLYSLYSLEULEUASPASPSERSERSER

Entity 2, entity_2 - C9 H9 Br3 - 356.880 Da.

1   ZBR

Samples:

sample_1: 1 0.7 ± 0.05 mM

sample_conditions_1: ionic strength: 50 mM; pH: 4.0; pressure: 1 atm; temperature: 285 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
natural 13C -HSQCsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1

Software:

CARA, Keller and Wuthrich - chemical shift assignment

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

TALOS, Cornilescu, Delaglio and Bax - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

  • Bruker advance II 900 MHz