BMRB Entry 26886

Name: Backbone chemical shift assignments of ferrous THB1
Published: 2016-10-04

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26886

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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 chemical shift assignments of ferrous THB1

Deposition date:

2016-09-03

Original release date:

2016-10-04

Authors:

Lecomte, Juliette; Preimesberger, Matthew

Citation:

Citation: Preimesberger, Matthew; Majumdar, Ananya; Lecomte, Juliette. "Dynamics of Lysine as a Heme Axial Ligand: NMR Analysis of the Chlamydomonas reinhardtii Hemoglobin THB1" Biochemistry 56, 551-569 (2017).
PubMed: 28032976

Assembly members:

Assembly members:
THB1, polymer, 135 residues, Formula weight is not available
PROTOPORPHYRIN IX CONTAINING FE, non-polymer, 616.487 Da.

Natural source:

Natural source: Common Name: green algae Taxonomy ID: 3055 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Chlamydomonas reinhardtii

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pJExpress414

Entity Sequences (FASTA):

Entity Sequences (FASTA):
THB1: AADTAPADSLYSRMGGEAAV EKAVDVFYERIVADPQLAPF FANVDMKKQRRKQVAFMTYV FGGSGAYEGRDLGASHRRLI REQGMNHHHFDLVAAHLDST LQELGVAQELKAEAMAIVAS ARPLIFGTGEAGAAN

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	389
15N chemical shifts	129
1H chemical shifts	129

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	polypeptide	1
2	Heme	2

Entities:

Entity 1, polypeptide 135 residues - Formula weight is not available

1

ALA

ASP

THR

ALA

PRO

ALA

ASP

SER

LEU

2

TYR

SER

ARG

MET

GLY

GLU

ALA

VAL

3

GLU

LYS

ALA

VAL

ASP

VAL

PHE

TYR

GLU

ARG

4

ILE

VAL

ALA

ASP

PRO

GLN

LEU

ALA

PRO

PHE

5

PHE

ALA

ASN

VAL

ASP

MET

LYS

GLN

ARG

6

ARG

LYS

GLN

VAL

ALA

PHE

MET

THR

TYR

VAL

7

PHE

GLY

SER

GLY

ALA

TYR

GLU

GLY

ARG

8

ASP

LEU

GLY

ALA

SER

HIS

ARG

LEU

ILE

9

ARG

GLU

GLN

GLY

MET

ASN

HIS

PHE

10

ASP

LEU

VAL

ALA

HIS

LEU

ASP

SER

THR

11

LEU

GLN

GLU

LEU

GLY

VAL

ALA

GLN

GLU

LEU

12

LYS

ALA

GLU

ALA

MET

ALA

ILE

VAL

ALA

SER

13

ALA

ARG

PRO

LEU

ILE

PHE

GLY

THR

GLY

GLU

14

ALA

GLY

ALA

ASN

Entity 2, Heme - 616.487 Da.

1

HEM

Samples:

sample_1: THB1, [U-100% 13C; U-100% 15N], 1 – 2 mM; Heme1 – 2 mM; potassium phosphate 90 mM; sodium dithionite 5 mM; H2O 5 mM; D2O 5 mM

sample_conditions_1: ionic strength: 0.2 M; pH: 6.9; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Bruker Avance 600 MHz