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BMRB: 30928

7R6P

Solution structure of peptide toxin MIITX2-Mg1a from the venom of the Australian giant red bull ant Myrmecia gulosa

Authors

Chin, Y.K., Eagle, D., Bankala, K., Robinson, S.D.

Assembly

U-myrmeciitoxin(02)-Mg1a

Entity

1. U-myrmeciitoxin(02)-Mg1a (polymer, Thiol state: all disulfide bound), 51 monomers, 5854.331 Da Detail

GDISDYGDPC SDDLKDYCIH GDCFFLKELN QPACRCYTGY YGSRCEHIDH N

Formula weight

5854.331 Da

Entity Connection

disulfide 3 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS10:SG	1:CYS23:SG
2	disulfide	sing	1:CYS18:SG	1:CYS34:SG
3	disulfide	sing	1:CYS36:SG	1:CYS45:SG

Source organism

Myrmecia gulosa

Exptl. method

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 92.0 %, Completeness (bb): 97.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.0 % (521 of 566)	92.8 % (271 of 292)	90.9 % (200 of 220)	92.6 % (50 of 54)
Backbone	97.0 % (293 of 302)	96.2 % (101 of 105)	97.3 % (144 of 148)	98.0 % (48 of 49)
Sidechain	88.1 % (273 of 310)	90.9 % (170 of 187)	85.6 % (101 of 118)	40.0 % (2 of 5)
Aromatic	69.4 % (50 of 72)	86.1 % (31 of 36)	52.8 % (19 of 36)
Methyl	96.4 % (27 of 28)	92.9 % (13 of 14)	100.0 % (14 of 14)

1. entity 1

GDISDYGDPC SDDLKDYCIH GDCFFLKELN QPACRCYTGY YGSRCEHIDH N

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

Release date

2021-07-14

Citation

Solution structure of peptide toxin MIITX2-Mg1a from the venom of the Australian giant red bull ant Myrmecia gulosa
Eagle, D., Saez, N.J., Bankala, K., Bradford, J., Chin, Y.K., Starobova, H., Mueller, A., Deuis, J., Reichelt, M.E., Undheim, E.A.B., Norton, R.S., Thomas, W.G., Vetter, I., King, G.F., Robinson, S.D.

Related entities 1. U-myrmeciitoxin(02)-Mg1a, : 1 : 1 : 85 entities Detail

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

2 3D CBCA(CO)NH

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

3 3D HNCACB

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

4 3D HCCH-COSY

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

5 2D 1H-13C HSQC

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

6 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

7 3D 1H-13C NOESY aromatic

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

8 3D 1H-15N NOESY

Instrument

Bruker AVANCE III - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

9 3D HNCO

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

10 3D HNCA

Instrument

Bruker AVANCE III - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5, Details 350 uM [U-100% 13C; U-100% 15N] MIITX2-Mg1a, 50 mM MES, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	MIITX2-Mg1a	[U-100% 13C; U-100% 15N]		350 uM
2	MES	natural abundance		50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30928_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	Warning

Disulfide bonds

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:10:CYS:SG	1:23:CYS:SG	oxidized, CA 54.738, CB 39.291 ppm	oxidized, CA 57.015, CB 35.969 ppm	n/a
1:18:CYS:SG	1:34:CYS:SG	oxidized, CA 52.166, CB 38.785 ppm	oxidized, CA 53.267, CB 44.027 ppm	n/a
1:36:CYS:SG	1:45:CYS:SG	oxidized, CA 54.248, CB 35.121 ppm	oxidized, CA 55.028, CB 37.686 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30928_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	552		100.0 (chain: 1, length: 51)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 51, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 302
  - ¹³C chemical shifts: 200
  - ¹⁵N chemical shifts: 50
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- 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 TOXIN, chemical mimicry, convergent evolution, epidermal growth factor receptor, hormone, molecular mimicry, peptide, venom toxin