BMRB Entry 27861

Name: Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations
Published: 2019-05-02

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27861

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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:

Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations

Deposition date:

2019-04-01

Original release date:

2019-05-02

Authors:

Hwang, Songhwan; Oester, Carl; Chevelkov, Veniamin; Giller, Karin; Lange, Sascha; Becker, Stefan; Lange, Adam

Citation:

Citation: Hwang, Songhwan; Oester, Carl; Chevelkov, Veniamin; Giller, Karin; Lange, Sascha; Becker, Stefan; Lange, Adam. "Characterization of H/D Exchange in Type 1 Pili by Proton-Detected Solid-State NMR and Molecular Dynamics Simulations" J. Biomol. NMR 73, 281-291 (2019).
PubMed: 31028572

Assembly members:

Assembly members:
FimA, polymer, 160 residues, Formula weight is not available

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET32a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FimA: MAATTVNGGTVHFKGEVVNA ACAVDAGSVDQTVQLGQVRT ASLAQEGATSSAVGFNIQLN DCDTNVASKAAVAFLGTAID AGHTNVLALQSSAAGSATNV GVQILDRTGAALTLDGATFS SETTLNNGTNTIPFQARYFA TGAATPGAANADATFKVQYQ

Data sets:

assigned_chemical_shifts

Data type	Count
13C chemical shifts	410
15N chemical shifts	199
1H chemical shifts	197

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Type 1 Pili	1

Entities:

Entity 1, Type 1 Pili 160 residues - Formula weight is not available

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

Name	Sample	Sample state	Sample conditions
2D (H)NH	sample_1	anisotropic	sample_conditions_1
3D (H)CANH	sample_1	anisotropic	sample_conditions_1
3D (H)CONH	sample_1	anisotropic	sample_conditions_1
3D (H)COCA(N)H	sample_1	anisotropic	sample_conditions_1
3D (H)CA(CO)NH	sample_1	anisotropic	sample_conditions_1
3D (H)CO(CA)NH	sample_1	anisotropic	sample_conditions_1

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks

BMRB Entry 27861

Additional metadata:

Assembly:

Entities:

Samples:

Experiments:

Software:

NMR spectrometers:

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

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

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