BMRB Entry 4992

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR4992

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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:

Assignment of 1H, 13C and 15N NMR signals from the toluene 4-monooxygenase Rieske ferredoxin

Deposition date:

2001-04-20

Original release date:

2001-10-08

Authors:

Luo, Wei; Moe, Luke; Skjeldal, Lars; Pikus, Jeremie; Markley, John; Fox, Brian

Citation:

Citation: Luo, Wei; Moe, Luke; Skjeldal, Lars; Pikus, Jeremie; Markley, John; Fox, Brian. "Letter to the Editor: Assignment of 1H, 13C and 15N NMR signals from toluene 4-monooxygenase Rieske ferredoxin in its oxidized state" J. Biomol. NMR 21, 73-74 (2001).

Assembly members:

Assembly members:
ferredoxin, polymer, 112 residues, 12300 Da.
FES, non-polymer, 175.820 Da.

Natural source:

Natural source: Common Name: Pseudomonas mendocina Taxonomy ID: 300 Superkingdom: Bacteria Kingdom: not available Genus/species: Pseudomonas mendocina

Experimental source:

Experimental source: Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
ferredoxin: MSFEKICSLDDIWVGEMETF ETSDGTEVLIVNSEEHGVKA YQAMCPHQEILLSEGSYEGG VITCRAHLWTFNDGTGHGIN PDDCCLAEYPVEVKGDDIYV STKGILPNKAHS

Data sets:

assigned_chemical_shifts
- shift_set_1

Data type	Count
1H chemical shifts	606
13C chemical shifts	373
15N chemical shifts	102

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	T4moC monomer	1
2	Iron/Sulfur cluster	2

Entities:

Entity 1, T4moC monomer 112 residues - 12300 Da.

1

MET

SER

PHE

GLU

LYS

ILE

CYS

SER

LEU

ASP

2

ASP

ILE

TRP

VAL

GLY

GLU

MET

GLU

THR

PHE

3

GLU

THR

SER

ASP

GLY

THR

GLU

VAL

LEU

ILE

4

VAL

ASN

SER

GLU

HIS

GLY

VAL

LYS

ALA

5

TYR

GLN

ALA

MET

CYS

PRO

HIS

GLN

GLU

ILE

6

LEU

SER

GLU

GLY

SER

TYR

GLU

GLY

7

VAL

ILE

THR

CYS

ARG

ALA

HIS

LEU

TRP

THR

8

PHE

ASN

ASP

GLY

THR

GLY

HIS

GLY

ILE

ASN

9

PRO

ASP

CYS

LEU

ALA

GLU

TYR

PRO

10

VAL

GLU

VAL

LYS

GLY

ASP

ILE

TYR

VAL

11

SER

THR

LYS

GLY

ILE

LEU

PRO

ASN

LYS

ALA

12

HIS

SER

Entity 2, Iron/Sulfur cluster - Fe2 S2 - 175.820 Da.

1

FES

Samples:

sample_1: toluene 4-monooxygenase, [U-15N; U-13C], 4.9 mM

Ex-cond_1: pH: 6.4; temperature: 298 K; ionic strength: 60 mM; pressure: 1 atm

Experiments:

Name	Sample	Sample state	Sample conditions
1N-15N HSQC	sample_1	not available	Ex-cond_1
1H-15N-1H TOCSY	sample_1	not available	Ex-cond_1
HNCA	sample_1	not available	Ex-cond_1
HN(CO)CA	sample_1	not available	Ex-cond_1
HNCO	sample_1	not available	Ex-cond_1
HCACO	sample_1	not available	Ex-cond_1
HCCH COSY	sample_1	not available	Ex-cond_1
H(CCO)NH TOCSY	sample_1	not available	Ex-cond_1
HNCACB	sample_1	not available	Ex-cond_1
C(CO)NH	sample_1	not available	Ex-cond_1
sidechain HNCO	sample_1	not available	Ex-cond_1
sidechain HNCACB	sample_1	not available	Ex-cond_1

Software:

FELIX v98 - data processing

NMR spectrometers:

Bruker DMX 600 MHz

GenBank	AAS66662 AAA26001
SWISS-PROT	Q00458
PDB	2Q3W 1SJG 1VM9