BMRB Entry 30529

Name: NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7
Published: 2018-11-06

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PDB ID: 6mv3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR30529
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR structure of the cNTnC-cTnI chimera bound to calcium desensitizer W7 PubMed: 30376637

Deposition date: 2018-10-24 Original release date: 2018-11-06

Authors: Cai, F.; Hwang, P.; Sykes, B.

Citation: Cai, F.; Hwang, P.; Sykes, B.. "Structural Changes Induced by the Binding of the Calcium Desensitizer W7 to Cardiac Troponin." Biochemistry 57, 6461-6469 (2018).

Assembly members:
entity_1, polymer, 125 residues, 14186.127 Da.
entity_CA, non-polymer, 40.078 Da.
entity_WW7, non-polymer, 340.868 Da.

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

Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)

Entity Sequences (FASTA):
entity_1: MDDIYKAAVEQLTEEQKNEF KAAFDIFVLGAEDGSISTKE LGKVMRMLGQNPTPEELQEM IDEVDEDGSGTVDFDEFLVM MVRSMKDDSKGKFKRPTLRR VRISADAMMQALLGARAKGH HHHHH

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	391
15N chemical shifts	114
1H chemical shifts	800

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_1 125 residues - 14186.127 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

SER

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

SER

MET

LYS

ASP

SER

LYS

10

GLY

LYS

PHE

LYS

ARG

PRO

THR

LEU

ARG

11

VAL

ARG

ILE

SER

ALA

ASP

ALA

MET

GLN

12

ALA

LEU

GLY

ALA

ARG

ALA

LYS

GLY

HIS

13

HIS

Entity 2, entity_2 - Ca - 40.078 Da.

1

CA

Entity 3, entity_3 - C16 H21 Cl N2 O2 S - 340.868 Da.

1

WW7

Samples:

sample_1: cChimera_protein, [U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; WW7 2.5 mM; DMSO, [U-99% 2H], 1%

sample_2: cChimera_protein, [U-13C; U-15N], 0.5 mM; potassium chloride 100 mM; imidazole 10 mM; calcium chloride 10 mM; DSS, [U-99% 2H], 0.25 mM; WW7 2.5 mM; DMSO, [U-99% 2H], 1%

sample_conditions_1: pH: 6.8; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_2	isotropic	sample_conditions_1
2D TOCSY	sample_2	isotropic	sample_conditions_1
2D 13C,15N-double-filtered NOESY	sample_2	isotropic	sample_conditions_1

Software:

VNMRJ, Varian - collection

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

NMRViewJ, Johnson, One Moon Scientific - chemical shift assignment, peak picking

ARIA2, Linge, O'Donoghue and Nilges - data analysis

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

Varian INOVA 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts