BMRB Entry 28118

Name: 1H, 13C, 15N backbone and side-chain resonance assignment of Nostoc sp. C139A variant of the heme nitric oxide/oxygen binding (H-NOX) domain in complex with cinaciguat
Published: 2021-07-16

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR28118

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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, 13C, 15N backbone and side-chain resonance assignment of Nostoc sp. C139A variant of the heme nitric oxide/oxygen binding (H-NOX) domain in complex with cinaciguat

Deposition date:

2020-05-05

Original release date:

2021-07-16

Authors:

Dalkas, Georgios; Argyriou, Aikaterini; Makrynitsa, Garyfallia; Georgopoulou, Dimitra; Spyroulias, Georgios

Citation:

Citation: Makrynitsa, Garyfallia; Argyriou, Aikaterini; Dalkas, Georgios; Georgopoulou, Dimitra; Bantzi, Marina; Giannis, Athanassios; Papapetropoulos, Andreas; Spyroulias, Georgios. "Backbone and side chain NMR assignments of the H-NOX domain from Nostoc sp. in complex with BAY58-2667 (cinaciguat)" Biomol. NMR Assign. 15, 53-57 (2021).
PubMed: 33128204

Assembly members:

Assembly members:
Nostoc_sp_C139A_H-NOX, polymer, 183 residues, 20 Da.
entity_Z90, non-polymer, 565.699 Da.

Natural source:

Natural source: Common Name: Nostoc sp. Taxonomy ID: 1180 Superkingdom: Bacteria Kingdom: not available Genus/species: Nostoc Nostoc sp.

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pet22b(+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Nostoc_sp_C139A_H-NOX: MYGLVNKAIQDMISKHHGED TWEAIKQKAGLEDIDFFVGM EAYSDDVTYHLVGAASEVLG KPAEELLIAFGEYWVTYTSE EGYGELLASAGDSLPEFMEN LDNLHARVGLSFPQLRPPAF ECQHTSSKSMELHYQSTRAG LAPMVLGLLHGLGKRFQTKV EVTQTAFRETGEDHDIFSIK YED

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	676
15N chemical shifts	169
1H chemical shifts	1029

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	H-NOX monomer	1
2	cinaciguat (BAY58-2667)	2

Entities:

Entity 1, H-NOX monomer 183 residues - 20 Da.

1

MET

TYR

GLY

LEU

VAL

ASN

LYS

ALA

ILE

GLN

2

ASP

MET

ILE

SER

LYS

HIS

GLY

GLU

ASP

3

THR

TRP

GLU

ALA

ILE

LYS

GLN

LYS

ALA

GLY

4

LEU

GLU

ASP

ILE

ASP

PHE

VAL

GLY

MET

5

GLU

ALA

TYR

SER

ASP

VAL

THR

TYR

HIS

6

LEU

VAL

GLY

ALA

SER

GLU

VAL

LEU

GLY

7

LYS

PRO

ALA

GLU

LEU

ILE

ALA

PHE

8

GLY

GLU

TYR

TRP

VAL

THR

TYR

THR

SER

GLU

9

GLU

GLY

TYR

GLY

GLU

LEU

ALA

SER

ALA

10

GLY

ASP

SER

LEU

PRO

GLU

PHE

MET

GLU

ASN

11

LEU

ASP

ASN

LEU

HIS

ALA

ARG

VAL

GLY

LEU

12

SER

PHE

PRO

GLN

LEU

ARG

PRO

ALA

PHE

13

GLU

CYS

GLN

HIS

THR

SER

LYS

SER

MET

14

GLU

LEU

HIS

TYR

GLN

SER

THR

ARG

ALA

GLY

15

LEU

ALA

PRO

MET

VAL

LEU

GLY

LEU

HIS

16

GLY

LEU

GLY

LYS

ARG

PHE

GLN

THR

LYS

VAL

17

GLU

VAL

THR

GLN

THR

ALA

PHE

ARG

GLU

THR

18

GLY

GLU

ASP

HIS

ASP

ILE

PHE

SER

ILE

LYS

19

TYR

GLU

ASP

Entity 2, cinaciguat (BAY58-2667) - C36 H39 N O5 - 565.699 Da.

1

Z90

Samples:

sample_1: H-NOX monomer, [U-99% 15N], 1 mM; cinaciguat (BAY58-2667), [U-99% 15N], 1 mM

sample_2: H-NOX monomer, [U-99% 13C; U-99% 15N], 1 mM; cinaciguat (BAY58-2667), [U-99% 13C; U-99% 15N], 1 mM

sample_conditions_1: ionic strength: 30 mM; pH: 7; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 30 mM; pH: 7; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_2	isotropic	sample_conditions_2
3D HN(CA)CO	sample_2	isotropic	sample_conditions_2
3D TROSY CBCA(CO)NH	sample_2	isotropic	sample_conditions_2
3D TROSY HNCACB	sample_2	isotropic	sample_conditions_2
3D (H)CCH-TOCSY	sample_2	isotropic	sample_conditions_2
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_2	isotropic	sample_conditions_2
3D 1H-13C NOESY aromatic	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2
3D HNHA	sample_1	isotropic	sample_conditions_1
2D 2J (HN) HSQC	sample_1	isotropic	sample_conditions_1

Software:

CARA v1.5.5, Keller and Wuthrich - chemical shift assignment

TOPSPIN v3.2, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker Avance III HD 700 MHz

UniProt	Q8YUQ7
AlphaFold	Q8YUQ7