BMRB Entry 50732

Name: Backbone and heme resonance assignment of PpcAF6LW45M mutant from G.metallireducens
Published: 2021-04-26

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50732

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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: Backbone and heme resonance assignment of PpcAF6LW45M mutant from G.metallireducens PubMed: 33915126

Deposition date: 2021-01-23 Original release date: 2021-04-26

Authors: Portela, Pilar; Salgueiro, Carlos

Citation: Portela, Pilar; Silva, Marta; Teixeira, Liliana; Salgueiro, Carlos. "A unique aromatic residue modulates the redox range of a periplasmic multiheme cytochrome from Geobacter metallireducens" J. Biol. Chem. 296, 100711-100711 (2021).

Assembly members:
entity_1, polymer, 70 residues, Formula weight is not available
entity_HEM, non-polymer, 616.487 Da.

Natural source: Common Name: Geobacter metallireducens Taxonomy ID: 28232 Superkingdom: Bacteria Kingdom: not available Genus/species: Geobacter metallireducens

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pCSGmet2902

Entity Sequences (FASTA):
entity_1: ADELTLKAKNGDVKFPHKKH QQVVGNCKKCHEKGPGKIEG FGKDMAHKTCKGCHEEMKKG PTKCGDCHKK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	74
1H chemical shifts	113

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	PpcAF6LW45M_polypeptide	1
2	HEM 1	2
3	HEM 2	2
4	HEM 3	2

Entities:

Entity 1, PpcAF6LW45M_polypeptide 70 residues - Formula weight is not available

1	ALA	ASP	GLU	LEU	THR	LEU	LYS	ALA	LYS	ASN
2	GLY	ASP	VAL	LYS	PHE	PRO	HIS	LYS	LYS	HIS
3	GLN	GLN	VAL	VAL	GLY	ASN	CYS	LYS	LYS	CYS
4	HIS	GLU	LYS	GLY	PRO	GLY	LYS	ILE	GLU	GLY
5	PHE	GLY	LYS	ASP	MET	ALA	HIS	LYS	THR	CYS
6	LYS	GLY	CYS	HIS	GLU	GLU	MET	LYS	LYS	GLY
7	PRO	THR	LYS	CYS	GLY	ASP	CYS	HIS	LYS	LYS

Entity 2, HEM 1 - C34 H32 Fe N4 O4 - 616.487 Da.

1

HEM

Samples:

sample_1: Cytochrome PpcAF6LW45M, [U-100% 15N], 0.8 mM; D2O, [U-2H], 8%; H2O 92%; sodium phosphate 45 mM; sodium chloride 100 mM

sample_2: Cytochrome PpcAF6LW45M 0.8 mM; D2O, [U-2H], 100%; sodium phosphate 45 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 100 mM; pH: 7.1; pressure: 1 atm; temperature: 298 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 TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1

Software:

SPARKY - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz

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

1	ALA	ASP	GLU	LEU	THR	LEU	LYS	ALA	LYS	ASN
2	GLY	ASP	VAL	LYS	PHE	PRO	HIS	LYS	LYS	HIS
3	GLN	GLN	VAL	VAL	GLY	ASN	CYS	LYS	LYS	CYS
4	HIS	GLU	LYS	GLY	PRO	GLY	LYS	ILE	GLU	GLY
5	PHE	GLY	LYS	ASP	MET	ALA	HIS	LYS	THR	CYS
6	LYS	GLY	CYS	HIS	GLU	GLU	MET	LYS	LYS	GLY
7	PRO	THR	LYS	CYS	GLY	ASP	CYS	HIS	LYS	LYS

1	ALA	ASP	GLU	LEU	THR	LEU	LYS	ALA	LYS	ASN
2	GLY	ASP	VAL	LYS	PHE	PRO	HIS	LYS	LYS	HIS
3	GLN	GLN	VAL	VAL	GLY	ASN	CYS	LYS	LYS	CYS
4	HIS	GLU	LYS	GLY	PRO	GLY	LYS	ILE	GLU	GLY
5	PHE	GLY	LYS	ASP	MET	ALA	HIS	LYS	THR	CYS
6	LYS	GLY	CYS	HIS	GLU	GLU	MET	LYS	LYS	GLY
7	PRO	THR	LYS	CYS	GLY	ASP	CYS	HIS	LYS	LYS

1	ALA	ASP	GLU	LEU	THR	LEU	LYS	ALA	LYS	ASN
2	GLY	ASP	VAL	LYS	PHE	PRO	HIS	LYS	LYS	HIS
3	GLN	GLN	VAL	VAL	GLY	ASN	CYS	LYS	LYS	CYS
4	HIS	GLU	LYS	GLY	PRO	GLY	LYS	ILE	GLU	GLY
5	PHE	GLY	LYS	ASP	MET	ALA	HIS	LYS	THR	CYS
6	LYS	GLY	CYS	HIS	GLU	GLU	MET	LYS	LYS	GLY
7	PRO	THR	LYS	CYS	GLY	ASP	CYS	HIS	LYS	LYS