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BMRB: 34574

7AY8

NMR solution structure of Tbo-IT2

Authors

Mineev, K.S., Kornilov, F.D., Lushpa, V.A., Korolkova, Y.A., Maleeva, E.E., Andreev, Y.A., Kozlov, S.A., Arseniev, A.S.

Assembly

Tbo-IT2

Entity

1. Tbo-IT2 (polymer, Thiol state: all disulfide bound), 39 monomers, 4214.925 Da Detail

CIQRHRSCRK SSECCGCSVC QCNLFGQNCQ CKSGGLIAC

Formula weight

4214.925 Da

Entity Connection

disulfide 5 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS1:SG	1:CYS15:SG
2	disulfide	sing	1:CYS8:SG	1:CYS20:SG
3	disulfide	sing	1:CYS14:SG	1:CYS31:SG
4	disulfide	sing	1:CYS17:SG	1:CYS39:SG
5	disulfide	sing	1:CYS22:SG	1:CYS29:SG

Source organism

Tibellus oblongus

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 80.2 %, Completeness (bb): 70.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.2 % (336 of 419)	98.2 % (216 of 220)	53.0 % (80 of 151)	83.3 % (40 of 48)
Backbone	70.5 % (165 of 234)	98.8 % (81 of 82)	46.9 % (53 of 113)	79.5 % (31 of 39)
Sidechain	92.7 % (204 of 220)	97.8 % (135 of 138)	82.2 % (60 of 73)	100.0 % (9 of 9)
Aromatic	50.0 % (7 of 14)	100.0 % (7 of 7)	0.0 % (0 of 7)
Methyl	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)

1. entity 1

CIQRHRSCRK SSECCGCSVC QCNLFGQNCQ CKSGGLIAC

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

Release date

2020-12-02

Citation

New Insectotoxin from Tibellus Oblongus Spider Venom Presents Novel Adaptation of ICK Fold
Korolkova, Y., Maleeva, E., Mikov, A., Lobas, A., Solovyeva, E., Gorshkov, M., Andreev, Y., Peigneur, S., Tytgat, J., Kornilov, F., Lushpa, V., Mineev, K., Kozlov, S.
Toxins (Basel). (2021), 13, 29-29, PubMed 33406803 , DOI 10.3390/toxins13010029 , Abstract

Related entities 1. Tbo-IT2, : 1 : 5 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

2 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

4 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

5 2D 1H-1H COSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

6 2D 1H-1H NOESY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

7 2D 1H-13C HSQC aliphatic

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

8 2D 1H-1H TOCSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 3.0 (±0.1), Details 1.3 mM peptide, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	peptide	natural abundance		1.3 (±0.2) mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr34574_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	True (see coordinates for details)
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	OK

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:1:CYS:SG	1:15:CYS:SG	oxidized, CA 53.896, CB 41.052 ppm	oxidized, CB 40.218 ppm	n/a
1:8:CYS:SG	1:20:CYS:SG	oxidized, CB 46.724 ppm	oxidized, CB 39.144 ppm	n/a
1:14:CYS:SG	1:31:CYS:SG	oxidized, CB 39.385 ppm	oxidized, CB 39.385 ppm	n/a
1:17:CYS:SG	1:39:CYS:SG	oxidized, CB 39.235 ppm	oxidized, CA 56.341, CB 42.363 ppm	n/a
1:22:CYS:SG	1:29:CYS:SG	oxidized, CB 45.133 ppm	oxidized, CB 44.908 ppm	n/a

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Content subtype: bmr34574_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	OK	358		100.0 (chain: 1, length: 39)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: OK
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 39, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 238
  - ¹³C chemical shifts: 80
  - ¹⁵N chemical shifts: 40
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: 1

Keywords PROTEIN, TOXIN