BMRB Entry 30984

Name: Backbone-modified variant of the B domain of Staphylococcal protein A: Aib residues in helix 3
Published: 2022-12-20

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PDB ID: 7tis
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30984
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Backbone-modified variant of the B domain of Staphylococcal protein A: Aib residues in helix 3 PubMed: 36320921

Deposition date: 2022-01-14 Original release date: 2022-12-20

Authors: Santhouse, J.; Leung, J.; Chong, L.; Horne, W.

Citation: Santhouse, J.; Leung, J.; Chong, L.; Horne, W.. "Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics" Chem Sci. 13, 11798-11806 (2022).

Assembly members:
entity_1, polymer, 59 residues, 6515.216 Da.

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: ADNKFNKEQQNAFYEILHLP NLNEEQRNAFIQSLKDDPSQ SAXLLAXAKXLNDXQAPKX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	423

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 59 residues - 6515.216 Da.

1

ALA

ASP

ASN

LYS

PHE

ASN

LYS

GLU

GLN

2

ASN

ALA

PHE

TYR

GLU

ILE

LEU

HIS

LEU

PRO

3

ASN

LEU

ASN

GLU

GLN

ARG

ASN

ALA

PHE

4

ILE

GLN

SER

LEU

LYS

ASP

PRO

SER

GLN

5

SER

ALA

AIB

LEU

ALA

AIB

ALA

LYS

AIB

6

LEU

ASN

ASP

AIB

GLN

ALA

PRO

LYS

NH2

Samples:

sample_1: B Domain of Staphylococcal protein A: Aib43, Aib47, Aib50, Aib54 1.32 mM; DSS 0.2 mM

sample_conditions_1: ionic strength: 10 mM; pH: 5 pH*; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

NMRFAM-SPARKY, Lee, Tonelli, Markley - data analysis

ARIA, Linge, O'Donoghue and Nilges - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE 700 MHz