BMRB Entry 16018

Name: Solution Structure of Hirsutellin A from Hirsutella thompsonii
Published: 2009-04-14

Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR16018

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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:

Solution Structure of Hirsutellin A from Hirsutella thompsonii

Deposition date:

2008-11-04

Original release date:

2009-04-14

Authors:

Viegas, Aldino; Macedo, Anjos; Bruix, Marta

Citation:

Citation: Viegas, Aldino; Herrero-Galan, Elias; Onaderra, Mercedes; Macedo, Anjos; Bruix, Marta. "Solution structure of hirsutellin A--new insights into the active site and interacting interfaces of ribotoxins" FEBS J. 276, 2381-2390 (2009).
PubMed: 19348010

Assembly members:

Assembly members:
HtA, polymer, 130 residues, 14509.551 Da.

Natural source:

Natural source: Common Name: Hirsutella thompsonii Taxonomy ID: 42368 Superkingdom: Eukaryota Kingdom: Fungi Genus/species: Hirsutella thompsonii

Experimental source:

Experimental source: Production method: purified from the natural source Host organism: Hirsutella thompsonii

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HtA: APIVTCRPKLDGREKPFKVD VATAQAQARKAGLTTGKSGD PHRYFAGDHIRWGVNNCDKA DAILWEYPIYWVGKNAEWAK DVKTSQQKGGPTPIRVVYAN SRGAVQYCGVMTHSKVDKNN QGKEFFEKCD

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
1H chemical shifts	783

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HtA	1

Entities:

Entity 1, HtA 130 residues - 14509.551 Da.

1	ALA	PRO	ILE	VAL	THR	CYS	ARG	PRO	LYS	LEU
2	ASP	GLY	ARG	GLU	LYS	PRO	PHE	LYS	VAL	ASP
3	VAL	ALA	THR	ALA	GLN	ALA	GLN	ALA	ARG	LYS
4	ALA	GLY	LEU	THR	THR	GLY	LYS	SER	GLY	ASP
5	PRO	HIS	ARG	TYR	PHE	ALA	GLY	ASP	HIS	ILE
6	ARG	TRP	GLY	VAL	ASN	ASN	CYS	ASP	LYS	ALA
7	ASP	ALA	ILE	LEU	TRP	GLU	TYR	PRO	ILE	TYR
8	TRP	VAL	GLY	LYS	ASN	ALA	GLU	TRP	ALA	LYS
9	ASP	VAL	LYS	THR	SER	GLN	GLN	LYS	GLY	GLY
10	PRO	THR	PRO	ILE	ARG	VAL	VAL	TYR	ALA	ASN
11	SER	ARG	GLY	ALA	VAL	GLN	TYR	CYS	GLY	VAL
12	MET	THR	HIS	SER	LYS	VAL	ASP	LYS	ASN	ASN
13	GLN	GLY	LYS	GLU	PHE	PHE	GLU	LYS	CYS	ASP

Samples:

sample_1: HtA 0.7 mM; H2O 90%; D2O 10%

sample_2: HtA 0.7 mM; D2O 100%

sample_conditions_1: pH: 4.1; pressure: 1 atm; temperature: 308 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1

Software:

SPARKY v3.114, T. D. GODDARD ET AL. - chemical shift assignment

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

AMBER v7, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

TOPSPIN v1.3, Bruker Biospin - collection

NMR spectrometers:

Bruker Avance 800 MHz

PDB	2KAA
GB	AAB47280 AAM95624 AAM95625 AAM95626 AAM95627

1	ALA	PRO	ILE	VAL	THR	CYS	ARG	PRO	LYS	LEU
2	ASP	GLY	ARG	GLU	LYS	PRO	PHE	LYS	VAL	ASP
3	VAL	ALA	THR	ALA	GLN	ALA	GLN	ALA	ARG	LYS
4	ALA	GLY	LEU	THR	THR	GLY	LYS	SER	GLY	ASP
5	PRO	HIS	ARG	TYR	PHE	ALA	GLY	ASP	HIS	ILE
6	ARG	TRP	GLY	VAL	ASN	ASN	CYS	ASP	LYS	ALA
7	ASP	ALA	ILE	LEU	TRP	GLU	TYR	PRO	ILE	TYR
8	TRP	VAL	GLY	LYS	ASN	ALA	GLU	TRP	ALA	LYS
9	ASP	VAL	LYS	THR	SER	GLN	GLN	LYS	GLY	GLY
10	PRO	THR	PRO	ILE	ARG	VAL	VAL	TYR	ALA	ASN
11	SER	ARG	GLY	ALA	VAL	GLN	TYR	CYS	GLY	VAL
12	MET	THR	HIS	SER	LYS	VAL	ASP	LYS	ASN	ASN
13	GLN	GLY	LYS	GLU	PHE	PHE	GLU	LYS	CYS	ASP

1	ALA	PRO	ILE	VAL	THR	CYS	ARG	PRO	LYS	LEU
2	ASP	GLY	ARG	GLU	LYS	PRO	PHE	LYS	VAL	ASP
3	VAL	ALA	THR	ALA	GLN	ALA	GLN	ALA	ARG	LYS
4	ALA	GLY	LEU	THR	THR	GLY	LYS	SER	GLY	ASP
5	PRO	HIS	ARG	TYR	PHE	ALA	GLY	ASP	HIS	ILE
6	ARG	TRP	GLY	VAL	ASN	ASN	CYS	ASP	LYS	ALA
7	ASP	ALA	ILE	LEU	TRP	GLU	TYR	PRO	ILE	TYR
8	TRP	VAL	GLY	LYS	ASN	ALA	GLU	TRP	ALA	LYS
9	ASP	VAL	LYS	THR	SER	GLN	GLN	LYS	GLY	GLY
10	PRO	THR	PRO	ILE	ARG	VAL	VAL	TYR	ALA	ASN
11	SER	ARG	GLY	ALA	VAL	GLN	TYR	CYS	GLY	VAL
12	MET	THR	HIS	SER	LYS	VAL	ASP	LYS	ASN	ASN
13	GLN	GLY	LYS	GLU	PHE	PHE	GLU	LYS	CYS	ASP