BMRB Entry 25874

Name: A key amino acid in the control of different functional behavior within the triheme cytochrome family from Geobacter sulfurreducens
Published: 2016-09-15

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PDB ID: 2n91
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25874
MolProbity Validation Chart

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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:

A key amino acid in the control of different functional behavior within the triheme cytochrome family from Geobacter sulfurreducens

Deposition date:

2015-11-02

Original release date:

2016-09-15

Authors:

Dantas, Joana; Simoes, Telma; Bruix, Marta; Salgueiro, Carlos

Citation:

Citation: Dantas, Joana; Simoes, Telma; Morgado, Leonor; Caciones, Clara; Fernandes, Ana; Silva, Marta; Bruix, Marta; Pokkuluri, P. Raj; Salgueiro, Carlos. "Unveil the Structural Basis that Regulates the Energy Transduction Properties within a Family of Triheme Cytochromes from Geobacter sulfurreducens" J. Phys. Chem. B 120, 10221-10233 (2016).
PubMed: 27603556

Assembly members:

Assembly members:
entity_1, polymer, 71 residues, 7782.213 Da.
entity_HEM, non-polymer, 616.487 Da.

Natural source:

Natural source: Common Name: Geobacter sulfurreducens Taxonomy ID: 35554 Superkingdom: Bacteria Kingdom: not available Genus/species: Geobacter sulfurreducens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pCK32

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: ADDIVFKAKNGDVKFPHKAH QKAVPDCKKCHEKGPGKIEG FGKEMAHGKGCKGCHEEMKK GPTKCGECHKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
15N chemical shifts	73
1H chemical shifts	511

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	PROTOPORPHYRIN IX CONTAINING FE_1	2
3	PROTOPORPHYRIN IX CONTAINING FE_2	2
4	PROTOPORPHYRIN IX CONTAINING FE_3	2

Entities:

Entity 1, entity_1 71 residues - 7782.213 Da.

1

ALA

ASP

ILE

VAL

PHE

LYS

ALA

LYS

ASN

2

GLY

ASP

VAL

LYS

PHE

PRO

HIS

LYS

ALA

HIS

3

GLN

LYS

ALA

VAL

PRO

ASP

CYS

LYS

CYS

4

HIS

GLU

LYS

GLY

PRO

GLY

LYS

ILE

GLU

GLY

5

PHE

GLY

LYS

GLU

MET

ALA

HIS

GLY

LYS

GLY

6

CYS

LYS

GLY

CYS

HIS

GLU

MET

LYS

7

GLY

PRO

THR

LYS

CYS

GLY

GLU

CYS

HIS

LYS

8

LYS

Entity 2, PROTOPORPHYRIN IX CONTAINING FE_1 - C34 H32 Fe N4 O4 - 616.487 Da.

1

HEM

Samples:

L6F_unlabelled: L6F polypeptide 1 mM; PROTOPORPHYRIN IX CONTAINING FE 3 mM; sodium phosphate 45 mM; sodium azide 0.04%

L6F_15Nlabelled: L6F polypeptide, [U-100% 15N], 0.4 mM; PROTOPORPHYRIN IX CONTAINING FE 3 mM; sodium phosphate 45 mM; sodium azide 0.04%

sample_conditions_L6F_unlabelled: ionic strength: 100 mM; pH: 7.1; pressure: 1 atm; temperature: 298 K

sample_conditions_L6F_15Nlabelled: ionic strength: 45 mM; pH: 7.1; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	L6F_15Nlabelled	isotropic	sample_conditions_L6F_15Nlabelled
2D 1H-1H TOCSY	L6F_unlabelled	isotropic	sample_conditions_L6F_unlabelled
2D 1H-1H COSY	L6F_unlabelled	isotropic	sample_conditions_L6F_unlabelled
2D 1H-1H NOESY	L6F_unlabelled	isotropic	sample_conditions_L6F_unlabelled

Software:

TOPSPIN, Bruker Biospin - collection, processing

SPARKY, Goddard - chemical shift assignment

PARADYANA, Turner, D. L. Brennan, L. Chamberlin, S. G. Louro, R. O. Xavier, A. V. - chemical shift calculation, refinement

Molmol, Koradi, Billeter and Wuthrich - superimposition, visual inspection

CING, Nabuurs, Spronk, Krieger, Maassen, Vriend and Vuister - validation

NMR spectrometers:

Bruker Avance 800 MHz

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