BMRB Entry 25495

Name: Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C
Published: 2015-06-01

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PDB ID: 2mzp
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25495
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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:

Structure and dynamics of the acidosis-resistant a162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C

Deposition date:

2015-02-20

Original release date:

2015-06-01

Authors:

Pineda Sanabria, Sandra; Robertson, Ian; Sykes, Brian

Citation:

Citation: Pineda Sanabria, Sandra; Robertson, Ian; Sykes, Brian. "Structure and dynamics of the acidosis-resistant A162H mutant of the switch region of troponin I bound to the regulatory domain of troponin C" Biochemistry 54, 3583-3593 (2015).
PubMed: 25996354

Assembly members:

Assembly members:
cNTnC, polymer, 89 residues, 10070.361 Da.
cTnIA162H, polymer, 27 residues, 3072.655 Da.
entity_CA, non-polymer, 40.078 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: pET3a-cNTnC

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cNTnC: MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGCISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRCMKDDS
cTnIA162H: RRVRISADAMMQALLGARHK ESLDLRA

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	239
15N chemical shifts	83
1H chemical shifts	731

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_2	2
3	entity_3	3

Entities:

Entity 1, entity_1 89 residues - 10070.361 Da.

1

MET

ASP

ILE

TYR

LYS

ALA

VAL

GLU

2

GLN

LEU

THR

GLU

GLN

LYS

ASN

GLU

PHE

3

LYS

ALA

PHE

ASP

ILE

PHE

VAL

LEU

GLY

4

ALA

GLU

ASP

GLY

CYS

ILE

SER

THR

LYS

GLU

5

LEU

GLY

LYS

VAL

MET

ARG

MET

LEU

GLY

GLN

6

ASN

PRO

THR

PRO

GLU

LEU

GLN

GLU

MET

7

ILE

ASP

GLU

VAL

ASP

GLU

ASP

GLY

SER

GLY

8

THR

VAL

ASP

PHE

ASP

GLU

PHE

LEU

VAL

MET

9

MET

VAL

ARG

CYS

MET

LYS

ASP

SER

Entity 2, entity_2 27 residues - 3072.655 Da.

1

ARG

VAL

ARG

ILE

SER

ALA

ASP

ALA

MET

2

MET

GLN

ALA

LEU

GLY

ALA

ARG

HIS

LYS

3

GLU

SER

LEU

ASP

LEU

ARG

ALA

Entity 3, entity_3 - Ca - 40.078 Da.

1

CA

Samples:

sample_1: cNTnC, [U-15N], 0.9 mM; cTnIA162H 3.6 mM; Calcium 10 mM; imidazole 10 mM; DSS, [U-2H], 0.25 mM; DTT 10 mM; Potassium chloride 100 mM

sample_2: cNTnC, [U-13C; U-15N], 0.9 mM; cTnIA162H 3.6 mM; Calcium 10 mM; imidazole 10 mM; DSS, [U-2H], 0.25 mM; DTT 10 mM; Potassium chloride 100 mM

sample_3: cNTnC, [U-13C; U-15N], 0.9 mM; cTnIA162H 3.6 mM; Calcium 10 mM; imidazole 10 mM; DSS, [U-2H], 0.25 mM; DTT 10 mM; Potassium chloride 100 mM

sample_4: cNTnC, [U-15N], 0.9 mM; cTnIA162H 3.6 mM; Calcium 10 mM; imidazole 10 mM; DSS, [U-2H], 0.25 mM; DTT 10 mM; Potassium chloride 100 mM

sample_conditions_1: ionic strength: 0.12 M; pH: 6.1; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D H(CCO)NH	sample_2	isotropic	sample_conditions_1
3D C(CO)NH	sample_2	isotropic	sample_conditions_1
3D HNHA	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY aliphatic	sample_3	isotropic	sample_conditions_1
2D DQF-COSY	sample_4	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_4	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_4	isotropic	sample_conditions_1
13C-15N filtered TOCSY	sample_3	isotropic	sample_conditions_1
13C-15N filtered NOESY	sample_3	isotropic	sample_conditions_1
Chmqcnoesy-Cfilt	sample_3	isotropic	sample_conditions_1

Software:

VNMRJ, Varian - collection

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

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

NMRViewJ v8.2.33, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking

X-PLOR_NIH v2.35, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

PSVS v1.5, Bhattacharya and Montelione - validation

NMR spectrometers:

Varian INOVA 500 MHz
Varian INOVA 600 MHz
Varian INOVA 800 MHz

BMRB	25035
AlphaFold	P19429