BMRB Entry 25035

Name: Amide 1H and 15N chemical shift assignments and 15N relaxation parameters of the troponin C-troponin I hybrid proteins cChimeraX
Published: 2014-09-18

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25035

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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:

Amide 1H and 15N chemical shift assignments and 15N relaxation parameters of the troponin C-troponin I hybrid proteins cChimeraX

Deposition date:

2014-06-20

Original release date:

2014-09-18

Authors:

Pineda Sanabria, Sandra; Sykes, Brian; Julien, Olivier

Citation:

Citation: Pineda-Sanabria, Sandra; Julien, Olivier; Sykes, Brian. "Versatile cardiac troponin chimera for muscle protein structural biology and drug discovery." ACS Chem. Biol. 9, 2121-2130 (2014).
PubMed: 25010113

Assembly members:

Assembly members:
cChimeraX, polymer, 141 residues, 15937 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pet3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
cChimeraX: MHHHHHHGGLVPRGSMDDIY KAAVEQLTEEQKNEFKAAFD IFVLGAEDGSISTKELGKVM RMLGQNPTPEELQEMIDEVD EDGSGTVDFDEFLVMMVRCM KDDSENLYFQGRRVRISADA MMQALLGARAKESLDLRAHL K

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_cChim
heteronucl_NOEs
- heteronuclear_noe_cChim500
- heteronuclear_noe_cChim600
heteronucl_T1_relaxation
- heteronuclear_T1_cChim500
- heteronuclear_T1_cChim600
heteronucl_T2_relaxation
- heteronuclear_T2_cChim500
- heteronuclear_T2_cChim600

Data type	Count
13C chemical shifts	188
1H chemical shifts	101
15N chemical shifts	101
heteronuclear NOE values	193
T1 relaxation values	194
T2 relaxation values	201

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	cChimeraX	1
2	CALCIUM ION	2

Entities:

Entity 1, cChimeraX 141 residues - 15937 Da.

Residues -15 to -7 correspond to the His tag. Residues -6 to -1 correspond to the thrombin cleavage site. Residues 1 to 89 correspond to residues 1 to 89 of cNTnC. Residues 90 to 96 correspond to the thrombin cleavage site. Residues 144 to 173 correspond to 144 to 173 of cTnI.

1

MET

HIS

GLY

LEU

2

VAL

PRO

ARG

GLY

SER

MET

ASP

ILE

TYR

3

LYS

ALA

VAL

GLU

GLN

LEU

THR

GLU

4

GLN

LYS

ASN

GLU

PHE

LYS

ALA

PHE

ASP

5

ILE

PHE

VAL

LEU

GLY

ALA

GLU

ASP

GLY

SER

6

ILE

SER

THR

LYS

GLU

LEU

GLY

LYS

VAL

MET

7

ARG

MET

LEU

GLY

GLN

ASN

PRO

THR

PRO

GLU

8

GLU

LEU

GLN

GLU

MET

ILE

ASP

GLU

VAL

ASP

9

GLU

ASP

GLY

SER

GLY

THR

VAL

ASP

PHE

ASP

10

GLU

PHE

LEU

VAL

MET

VAL

ARG

CYS

MET

11

LYS

ASP

SER

GLU

ASN

LEU

TYR

PHE

GLN

12

GLY

ARG

VAL

ARG

ILE

SER

ALA

ASP

ALA

13

MET

GLN

ALA

LEU

GLY

ALA

ARG

ALA

14

LYS

GLU

SER

LEU

ASP

LEU

ARG

ALA

HIS

LEU

15

LYS

Entity 2, CALCIUM ION - Ca - 40.078 Da.

1

CA

Samples:

sample_1: cChimeraX, [U-100% 15N], 0.5 – 0.8 mM; Ca2+ 2 mM; DTT 10 mM; potassium chloride 100 mM; imidazole 10 mM; D2O 5%

sample_conditions_1: temperature: 303 K; pH: 6.9; pressure: 1 atm; ionic strength: 0.1 M

Experiments:

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

Software:

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

VNMRJ, Varian - collection

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

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

NMR spectrometers:

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

BMRB	15385 15388 15400 15427 16190 16752 17103 19789 25120 25495 25797
PDB	1AJ4 1AP4 1DTL 1J1D 1J1E 1LA0 1LXF 1MXL 1SPY 1WRK 1WRL 2CTN 2JT0 2JT3 2JT8 2JTZ 2KFX 2KGB 2KRD 2L1R 2MKP 2MZP 3SD6 3SWB 4GJE 4GJF
DBJ	BAA02369 BAG36483
EMBL	CAA30736 CAG46663 CAG46683
GB	AAA36772 AAA37492 AAA37493 AAA48654 AAB91994
PIR	S07450 TPHUCC
PRF	1403394A 1510257A 750650A
REF	NP_001029277 NP_001029523 NP_001123715 NP_001272501 NP_001291793
SP	P02591 P05936 P09860 P19123 P63315
TPG	DAA16908
AlphaFold	P02591 P05936 P09860 P19123 P63315