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BMRB: 30682

6UX5

Structure of acrorhagin I from the sea anemone Actinia equina

Authors

Krishnarjuna, B., Sunanda, P., Norton, R.S.

Assembly

U-actitoxin-Aeq5a

Entity

1. U-actitoxin-Aeq5a (polymer), 50 monomers, 5662.228 Da Detail

SSTPDGTWVK CRHDCFTKYK SCQMSDSCHD EQSCHQCHVK HTDCVNTGCP

Formula weight

5662.228 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.0 %, Completeness: 94.5 %, Completeness (bb): 95.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	94.5 % (511 of 541)	97.1 % (272 of 280)	90.3 % (187 of 207)	96.3 % (52 of 54)
Backbone	95.9 % (284 of 296)	97.0 % (97 of 100)	95.3 % (141 of 148)	95.8 % (46 of 48)
Sidechain	93.2 % (273 of 293)	97.2 % (175 of 180)	86.0 % (92 of 107)	100.0 % (6 of 6)
Aromatic	70.0 % (35 of 50)	88.0 % (22 of 25)	50.0 % (12 of 24)	100.0 % (1 of 1)
Methyl	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)

1. entity 1

SSTPDGTWVK CRHDCFTKYK SCQMSDSCHD EQSCHQCHVK HTDCVNTGCP

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

Protein Blocks Logo

Calculated from 20 models in PDB: 6UX5, Strand ID: A Detail

Release date

2019-11-25

Citation

A disulfide-stabilised helical hairpin fold in acrorhagin I: An emerging structural motif in peptide toxins
Krishnarjuna, B., Sunanda, P., Villegas-Moreno, J., Csoti, A., A V Morales, R., Wai, D., Panyi, G., Prentis, P., Norton, R.S.
J. Struct. Biol. (2021), 213, 107692-107692, PubMed 33387653 , DOI 10.1016/j.jsb.2020.107692 , Abstract

Related entities 1. U-actitoxin-Aeq5a, : 1 : 1 : 5 entities Detail

Experiments performed 14 experiments Detail

1 2D DQF-COSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

2 2D 1H-1H TOCSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

3 2D 1H-1H NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

4 2D 1H-13C HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

5 2D 1H-15N HSQC

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

6 3D HNCO

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

8 3D 1H-13C NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

9 3D 1H-15N NOESY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

10 3D HBHA(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

11 3D HNCACB

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

12 3D CBCA(CO)NH

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

13 3D HNCA

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

14 3D HCCH-COSY

Instrument

Bruker AVANCE - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6, Details 0.5 mM 13C and 15N acrorhagin I, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	acrorhagin I	[U-13C; U-15N]		0.5 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30682_3.str
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

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

None

Non-standard residues

None

Content subtype: bmr30682_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	536		98.0 (chain: 1, length: 50)
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: 50, Sequence coverage: 98.0%
- Total number of assignments
  - ¹H chemical shifts: 296
  - ¹³C chemical shifts: 188
  - ¹⁵N chemical shifts: 52
- 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