BMRB Entry 27069

Name: Backbone and side-chain 1H, 15N, and 13C resonance assignments of a novel Staphylococcal inhibitor of Myeloperoxidase
Published: 2017-09-15

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27069

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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 and side-chain 1H, 15N, and 13C resonance assignments of a novel Staphylococcal inhibitor of Myeloperoxidase

Deposition date:

2017-04-11

Original release date:

2017-09-15

Authors:

Ploscariu, Nicoleta; Herrera, Alvaro; Prakash, Om; Geisbrecht, Brian

Citation:

Citation: Ploscariu, Nicoleta; Herrera, Alvaro; Jayanthi, Srinivas; Suresh Kumar, Thallapuranam; Geisbrecht, Brian; Prakash, Om. "Backbone and side-chain (1)H, (15)N, and (13)C resonance assignments of a novel Staphylococcal inhibitor of myeloperoxidase" Biomol. NMR Assign. 11, 285-288 (2017).
PubMed: 28815423

Assembly members:

Assembly members:
SPIN_wt, polymer, 76 residues, Formula weight is not available
3[N-MORPHOLINO]PROPANE SULFONIC ACID, non-polymer, 209.263 Da.

Natural source:

Natural source: Common Name: Staphylococcus aureus Taxonomy ID: 1280 Superkingdom: Bacteria Kingdom: not available Genus/species: Staphylococcus aureus

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pT7HMT

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SPIN_wt: GSTKVYSQNGLVLHDDANFL EHELSYIDVLLDKNADQATK DNLRSYFADKGLHSIKDIIN KAKQDGFDVSKYEHVK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	192
15N chemical shifts	73
1H chemical shifts	73

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	SPIN wt	1
2	MPO inhibitor	2

Entities:

Entity 1, SPIN wt 76 residues - Formula weight is not available

1

GLY

SER

THR

LYS

VAL

TYR

SER

GLN

ASN

GLY

2

LEU

VAL

LEU

HIS

ASP

ALA

ASN

PHE

LEU

3

GLU

HIS

GLU

LEU

SER

TYR

ILE

ASP

VAL

LEU

4

LEU

ASP

LYS

ASN

ALA

ASP

GLN

ALA

THR

LYS

5

ASP

ASN

LEU

ARG

SER

TYR

PHE

ALA

ASP

LYS

6

GLY

LEU

HIS

SER

ILE

LYS

ASP

ILE

ASN

7

LYS

ALA

LYS

GLN

ASP

GLY

PHE

ASP

VAL

SER

8

LYS

TYR

GLU

HIS

VAL

LYS

Entity 2, MPO inhibitor - C7 H15 N O4 S - 209.263 Da.

1

MPO

Samples:

sample_1: SPIN wt, [U-99% 13C; U-99% 15N], 1 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HN(CO)CA	sample_1	isotropic	sample_conditions_1

Software:

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

NMR spectrometers:

Varian Uniform NMR System 500 MHz
Bruker Avance 750 MHz

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