BMRB Entry 6965

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PDB ID: 2fwl
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6965
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:

1H and 15N assignment of the soluble domain of the ba3 oxidase subunit II of Thermus thermophilus in the oxidized state

Deposition date:

2006-02-01

Original release date:

2006-05-16

Authors:

Muresanu, Lucia; Pristovsek, Primoz; Loehr, Frank; Maneg, Oliver; Mukrasch, Marco; Rueterjans, Heinz; Ludwig, Bernd; Luecke, Christian

Citation:

Citation: Muresanu, Lucia; Pristovsek, Primoz; Loehr, Frank; Maneg, Oliver; Mukrasch, Marco; Rueterjans, Heinz; Ludwig, Bernd; Luecke, Christian. "The electron transfer complex between cytochrome c552 and the CuA domain of the Thermus thermophilus ba3 oxidase - a combined NMR and computational approach" J. Biol. Chem. 281, 14503-14513 (2006).
PubMed: 16554303

Assembly members:

Assembly members:
CuA domain, polymer, 136 residues, Formula weight is not available
CU1, non-polymer, 63.546 Da.
CU, non-polymer, 63.546 Da.

Natural source:

Natural source: Common Name: Thermus thermophilus Taxonomy ID: 274 Superkingdom: Bacteria Kingdom: not available Genus/species: Thermus thermophilus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pMA10

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CuA domain: MAYTLATHTAGVIPAGKLER VDPTTVRQEGPWADPAQAVV QTGPNQYTVYVLAFAFGYQP NPIEVPQGAEIVFKITSPDV IHGFHVEGTNINVEVLPGEV STVRYTFKRPGEYRIICNQY CGLGHQNMFGTIVVKE

Data sets:

assigned_chemical_shifts
- shift_set_1

Data type	Count
15N chemical shifts	122
1H chemical shifts	871

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CuA domain	1
2	COPPER (I) ION, 1	2
3	COPPER (II) ION, 2	3

Entities:

Entity 1, CuA domain 136 residues - Formula weight is not available

1

MET

ALA

TYR

THR

LEU

ALA

THR

HIS

THR

ALA

2

GLY

VAL

ILE

PRO

ALA

GLY

LYS

LEU

GLU

ARG

3

VAL

ASP

PRO

THR

VAL

ARG

GLN

GLU

GLY

4

PRO

TRP

ALA

ASP

PRO

ALA

GLN

ALA

VAL

5

GLN

THR

GLY

PRO

ASN

GLN

TYR

THR

VAL

TYR

6

VAL

LEU

ALA

PHE

ALA

PHE

GLY

TYR

GLN

PRO

7

ASN

PRO

ILE

GLU

VAL

PRO

GLN

GLY

ALA

GLU

8

ILE

VAL

PHE

LYS

ILE

THR

SER

PRO

ASP

VAL

9

ILE

HIS

GLY

PHE

HIS

VAL

GLU

GLY

THR

ASN

10

ILE

ASN

VAL

GLU

VAL

LEU

PRO

GLY

GLU

VAL

11

SER

THR

VAL

ARG

TYR

THR

PHE

LYS

ARG

PRO

12

GLY

GLU

TYR

ARG

ILE

CYS

ASN

GLN

TYR

13

CYS

GLY

LEU

GLY

HIS

GLN

ASN

MET

PHE

GLY

14

THR

ILE

VAL

LYS

GLU

Entity 2, COPPER (I) ION, 1 - Cu - 63.546 Da.

1

CU1

Entity 3, COPPER (II) ION, 2 - Cu - 63.546 Da.

1

CU

Samples:

sample_1: CuA domain, [U-98% 15N], 1.2 mM; potassium phosphate 20 mM; potassium hexacyanoferrate (III) 5 mM

sample_2: CuA domain 2.0 mM; potassium phosphate 20 mM; potassium hexacyanoferrate (III) 5 mM

condition_1: pH: 6.0; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
15N-1H TROSY	not available	not available	condition_1
15N-1H TOCSY-TROSY	not available	not available	condition_1
15N-1H NOESY-TROSY	not available	not available	condition_1
1H-1H TOCSY	not available	not available	condition_1
1H-1H NOESY	not available	not available	condition_1

Software:

xwinnmr v3.5 - data acquisition, data processing

AURELIA v2.5.9 - data analysis

NMR spectrometers:

Bruker DMX 600 MHz

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