BMRB Entry 51565

Name: Chemical Shift Assignment of Inhibitor-3_1-78
Published: 2023-02-02

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51565

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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:

Chemical Shift Assignment of Inhibitor-3_1-78

Deposition date:

2022-08-15

Original release date:

2023-02-02

Authors:

Srivastava, Gautam; Bolik-Coulon, Nicolas; Page, Rebecca; Peti, Wolfgang

Citation:

Citation: Srivastava, Gautam; Choy, Meng; Bolik-Coulon, Nicolas; Page, Rebecca; Peti, Wolfgang. "Inhibitor-3 inhibits Protein Phosphatase 1 via a metal binding dynamic protein-protein interaction" Nat. Commun. 14, 1798-1798 (2023).
PubMed: 37002212

Assembly members:

Assembly members:
entity_1, polymer, 84 residues, 8725 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET-M30_MBP

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GAMGASMAEAGAGLSETVTE TTVTVTTEPENRSLTIKLRK RKPEKKVEWTSDTVDNEHMG RRSSKCCCIYEKPRAFGESS TESD

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	159
15N chemical shifts	74
1H chemical shifts	75

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Inhibitor-3_1-78	1

Entities:

Entity 1, Inhibitor-3_1-78 84 residues - 8725 Da.

Human Inhibitor-3; 78 amino acids starting with MAEAGA

1

GLY

ALA

MET

GLY

ALA

SER

MET

ALA

GLU

ALA

2

GLY

ALA

GLY

LEU

SER

GLU

THR

VAL

THR

GLU

3

THR

VAL

THR

VAL

THR

GLU

PRO

GLU

4

ASN

ARG

SER

LEU

THR

ILE

LYS

LEU

ARG

LYS

5

ARG

LYS

PRO

GLU

LYS

VAL

GLU

TRP

THR

6

SER

ASP

THR

VAL

ASP

ASN

GLU

HIS

MET

GLY

7

ARG

SER

LYS

CYS

ILE

TYR

8

GLU

LYS

PRO

ARG

ALA

PHE

GLY

GLU

SER

9

THR

GLU

SER

ASP

Samples:

sample_1: Inhibitor-3_1-78, [U-99% 15N], 250 uM; Inhibitor-3_1-78, [U-99% 13C; U-99% 15N], 250 uM; Bis-Tris 20 mM; NaCl 0.1 M; TCEP 0.5 mM

sample_conditions_1: ionic strength: 100 mM; pH: 5.6; pressure: 1 atm; temperature: 283 K

Experiments:

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

Software:

CARA vCARA_1.9 - chemical shift assignment

TOPSPIN v4.1.3 - collection, processing

SPARKY - chemical shift assignment, data analysis

NMR spectrometers:

Bruker AVANCE NEO 600 MHz

NCBI	NP_068778.1
PDB	8DWL 8DWK