BMRB Entry 51566

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

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51566

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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

Deposition date:

2022-08-15

Original release date:

2023-02-02

Authors:

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

Citation:

Citation: Srivastava, Gautam; Choy, Meng; Bolik-Coulon, Nicolas; Page, Rebecca; Peti, Wofgang. "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, 132 residues, 13952 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 TESDEEEEEGCGHTHCVRGH RKGRRRATLGPTPTTPPQPP DPSQPPPGPMQH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	238
15N chemical shifts	110
1H chemical shifts	110

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

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

Entities:

Entity 1, Inhibitor-3 132 residues - 13952 Da.

Human Inhibitor-3; 126 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

GLU

GLY

10

CYS

GLY

HIS

THR

HIS

CYS

VAL

ARG

GLY

HIS

11

ARG

LYS

GLY

ARG

ALA

THR

LEU

GLY

12

PRO

THR

PRO

THR

PRO

GLN

PRO

13

ASP

PRO

SER

GLN

PRO

GLY

PRO

MET

14

GLN

HIS

Samples:

sample_1: Inhibitor-3, [U-99% 15N], 250 uM; Inhibitor-3, [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 HNCO	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

NMRFAM-SPARKY - chemical shift assignment, data analysis

NMR spectrometers:

Bruker AVANCE NEO 600 MHz

NCBI	NP_068778.1
PDB	8DWL 8DWK