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BMRB: 30538

6MZT

Solution structure of alpha-KTx-6.21 (UroTx) from Urodacus yaschenkoi

Authors

Chin, Y.K.-Y., Luna-Ramirez, K., Anangi, R., King, G.F.

Assembly

Potassium channel toxin alpha-KTx 6.21

Entity

1. Potassium channel toxin alpha-KTx 6.21 (polymer, Thiol state: all disulfide bound), 37 monomers, 4021.735 Da Detail

GDIKCSGTRQ CWGPCKKQTT CTNSKCMNGK CKCYGCV

Formula weight

4021.735 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS5:SG	1:CYS26:SG
2	disulfide	sing	1:CYS11:SG	1:CYS31:SG
3	disulfide	sing	1:CYS15:SG	1:CYS33:SG
4	disulfide	sing	1:CYS21:SG	1:CYS36:SG

Source organism

Urodacus yaschenkoi

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 93.1 %, Completeness (bb): 97.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	93.1 % (379 of 407)	92.1 % (199 of 216)	93.3 % (140 of 150)	97.6 % (40 of 41)
Backbone	97.7 % (215 of 220)	97.4 % (76 of 78)	98.1 % (104 of 106)	97.2 % (35 of 36)
Sidechain	89.5 % (196 of 219)	89.1 % (123 of 138)	89.5 % (68 of 76)	100.0 % (5 of 5)
Aromatic	90.0 % (18 of 20)	100.0 % (10 of 10)	77.8 % (7 of 9)	100.0 % (1 of 1)
Methyl	100.0 % (16 of 16)	100.0 % (8 of 8)	100.0 % (8 of 8)

1. entity 1

GDIKCSGTRQ CWGPCKKQTT CTNSKCMNGK CKCYGCV

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

Protein Blocks Logo

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

Release date

2018-11-06

Citation

Structural basis of the potency and selectivity of Urotoxin, a potent Kv1 blocker from scorpion venom
Luna-Ramirez, K., Csoti, A., McArthur, J.R., Chin, Y., Anangi, R., Najera, R., Possani, L.D., King, G.F., Panyi, G., Yu, H., Adams, D.J., Finol-Urdaneta, R.K.
Biochem. Pharmacol. (2020), 174, 113782-113782, PubMed 31881193 , DOI 10.1016/j.bcp.2019.113782 , Abstract

Related entities 1. Potassium channel toxin alpha-KTx 6.21, : 1 : 1 : 155 entities Detail

Experiments performed 8 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

2 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

3 3D HNCO

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

4 3D HNCACB

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

5 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

6 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

8 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 5, Details 200 uM [U-13C; U-15N] UroTx, 20 mM sodium acetate, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	UroTx	[U-13C; U-15N]		200 uM
2	sodium acetate	natural abundance		20 mM
3	D2O	natural abundance		5 %

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30538_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)
1:5:CYS:SG	1:26:CYS:SG	oxidized, CA 53.869, CB 46.64 ppm	oxidized, CA 55.772, CB 40.126 ppm	n/a
1:11:CYS:SG	1:31:CYS:SG	oxidized, CA 54.413, CB 38.387 ppm	oxidized, CA 56.077, CB 40.072 ppm	n/a
1:15:CYS:SG	1:33:CYS:SG	oxidized 86.7%, reduced 13.3%, CA 56.068, CB 33.93 ppm	oxidized 98.3%, reduced 1.7%, CA 51.704, CB 34.534 ppm	n/a
1:21:CYS:SG	1:36:CYS:SG	oxidized, CA 56.809, CB 50.306 ppm	oxidized, CA 54.52, CB 41.603 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30538_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	397		100.0 (chain: 1, length: 37)
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: 37, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 217
  - ¹³C chemical shifts: 140
  - ¹⁵N chemical shifts: 40
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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 Scopion toxin; Cysteine-stabilized alpha-beta motif, TOXIN