BMRB Entry 18618

Name: Structural model of BAD-1 repeat loop by NMR
Published: 2013-07-29

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PDB ID: 2lwb
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR18618
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Structural model of BAD-1 repeat loop by NMR PubMed: 23853587

Deposition date: 2012-07-26 Original release date: 2013-07-29

Authors: Brandhorst, Tristan; Klein, Bruce; Tonelli, Marco

Citation: Brandhorst, T. Tristan; Roy, Rene; Wuthrich, Marcel; Nanjappa, Som; Filutowicz, Hanna; Galles, Kevin; Tonelli, Marco; McCaslin, Darrell; Satyshur, Kenneth; Klein, Bruce. "Structure and function of a fungal adhesin that binds heparin and mimics thrombospondin-1 by blocking T cell activation and effector function." PLoS Pathog. 9, e1003464-e1003464 (2013).

Assembly members:
BAD-1 repeat loop, polymer, 20 residues, 2690.937 Da.

Natural source: Common Name: ascomycetes Taxonomy ID: 5039 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Ajellomyces dermatitidis

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

Entity Sequences (FASTA):
BAD-1 repeat loop: NCDWDKSHEKYDWELWDKWC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	76
15N chemical shifts	24
1H chemical shifts	138

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	BAD-1 repeat loop	1

Entities:

Entity 1, BAD-1 repeat loop 20 residues - 2690.937 Da.

1		ASN	CYS	ASP	TRP	ASP	LYS	SER	HIS	GLU	LYS
2		TYR	ASP	TRP	GLU	LEU	TRP	ASP	LYS	TRP	CYS

Samples:

TR4: TR4, [U-100% 13C; U-100% 15N], 0.1 mM; potassium phosphate 10 mM; sodium azide 0.1%; H2O 90%; D2O 10%

sample_conditions_1: pH: 8.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	TR4	isotropic	sample_conditions_1
2D 1H-13C HSQC	TR4	isotropic	sample_conditions_1
3D HNCACB	TR4	isotropic	sample_conditions_1
3D CBCA(CO)NH	TR4	isotropic	sample_conditions_1
3D HBHA(CO)NH	TR4	isotropic	sample_conditions_1
3D H(CCO)NH	TR4	isotropic	sample_conditions_1
3D C(CO)NH	TR4	isotropic	sample_conditions_1
3D HCCH-TOCSY	TR4	isotropic	sample_conditions_1
3D 1H-15N NOESY	TR4	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	TR4	isotropic	sample_conditions_1
2D 1H-13C HSQC aromatic	TR4	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

CYANA vCYANA 3.0_intel, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Varian VNMRS 900 MHz
Varian VNMRS 600 MHz

Biological Magnetic Resonance Data Bank