BMRB Entry 30319

Name: De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures
Published: 2017-09-28

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PDB ID: 5woc
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30319
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

De Novo Design of Covalently Constrained Meso-size Protein Scaffolds with Unique Tertiary Structures

Deposition date:

2017-08-01

Original release date:

2017-09-28

Authors:

Wu, H.; Wu, Y.

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:
entity_1, polymer, 19 residues, 2020.178 Da.
entity_B74, non-polymer, 122.164 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):
entity_1: SPEERAQLCTAAEKADELG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	87
1H chemical shifts	250

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1, 1	1
2	entity_1, 2	1
3	entity_2	2

Entities:

Entity 1, entity_1, 1 19 residues - 2020.178 Da.

1

SER

PRO

GLU

ARG

ALA

GLN

LEU

CYS

THR

2

ALA

GLU

LYS

ALA

ASP

GLU

LEU

GLY

Entity 2, entity_2 - C8 H10 O - 122.164 Da.

1

B74

Samples:

sample_1: entity_1 0.7 ± 0.05 mM

sample_conditions_1: ionic strength: 50 mM; pH: 4; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - processing

TALOS, Cornilescu, Delaglio and Bax - processing

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

XEASY, Bartels et al. - chemical shift assignment

NMR spectrometers:

Bruker AvanceII 900 MHz