BMRB Entry 25286

Name: Backbone 1H, 13C, and 15N Chemical Shift Assignments for Scapharca dimeric hemoglobin (HbI) in the unliganded state
Published: 2019-07-11

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR25286

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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 1H, 13C, and 15N Chemical Shift Assignments for Scapharca dimeric hemoglobin (HbI) in the unliganded state

Deposition date:

2014-10-15

Original release date:

2019-07-11

Authors:

Laine, Jennifer; Massi, Francesca

Citation:

Citation: Laine, Jennifer; Amat, Miguel; Morgan, Brittany; Royer, William; Massi, Francesca. "Insight into the allosteric mechanism of Scapharca dimeric hemoglobin." Biochemistry 53, 7199-7210 (2014).
PubMed: 25356908

Assembly members:

Assembly members:
Scapharca_dimeric_hemoglobin_(HbI), polymer, 146 residues, Formula weight is not available
PROTOPORPHYRIN IX CONTAINING FE, non-polymer, 616.487 Da.

Natural source:

Natural source: Common Name: ark clam Taxonomy ID: 6561 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: SCAPHARCA INAEQUIVALVIS

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pCS26

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Scapharca_dimeric_hemoglobin_(HbI): PSVYDAAAQLTADVKKDLRD SWKVIGSDKKGNGVALMTTL FADNQETIGYFKRLGDVSQG MANDKLRGHSITLMYALQNF IDQLDNPDDLVCVVEKFAVN HITRKISAAEFGKINGPIKK VLASKNFGDKYANAWAKLVA VVQAAL

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	383
15N chemical shifts	138
1H chemical shifts	138

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HbI, chain 1	1
2	HbI, chain 2	1
3	Heme	2

Entities:

Entity 1, HbI, chain 1 146 residues - Formula weight is not available

1

PRO

SER

VAL

TYR

ASP

ALA

GLN

LEU

2

THR

ALA

ASP

VAL

LYS

ASP

LEU

ARG

ASP

3

SER

TRP

LYS

VAL

ILE

GLY

SER

ASP

LYS

4

GLY

ASN

GLY

VAL

ALA

LEU

MET

THR

LEU

5

PHE

ALA

ASP

ASN

GLN

GLU

THR

ILE

GLY

TYR

6

PHE

LYS

ARG

LEU

GLY

ASP

VAL

SER

GLN

GLY

7

MET

ALA

ASN

ASP

LYS

LEU

ARG

GLY

HIS

SER

8

ILE

THR

LEU

MET

TYR

ALA

LEU

GLN

ASN

PHE

9

ILE

ASP

GLN

LEU

ASP

ASN

PRO

ASP

LEU

10

VAL

CYS

VAL

GLU

LYS

PHE

ALA

VAL

ASN

11

HIS

ILE

THR

ARG

LYS

ILE

SER

ALA

GLU

12

PHE

GLY

LYS

ILE

ASN

GLY

PRO

ILE

LYS

13

VAL

LEU

ALA

SER

LYS

ASN

PHE

GLY

ASP

LYS

14

TYR

ALA

ASN

ALA

TRP

ALA

LYS

LEU

VAL

ALA

15

VAL

GLN

ALA

LEU

Entity 2, Heme - 616.487 Da.

1

HEM

Samples:

sample_1: HbI, [U-13C; U-15N; U-2H], 0.4 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.15 M; pH: 7; pressure: ambient atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N TROSY	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
3D HN(COCA)CB	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

Varian INOVA 600 MHz