BMRBj - BMREntryMaster

Found 1 Document (0.499 seconds)

BMRB: 30555

6NK9

Solution structure of AcaTx1, a potassium channel inhibitor from the sea anemone Antopleura cascaia

Authors

Amorim, G.C., Madio, B., Almeida, F.C.L.

Assembly

Aca Toxin 1

Entity

1. Aca Toxin 1 (polymer, Thiol state: all disulfide bound), 32 monomers, 3342.729 Da Detail

CGGAGAKCST KSDCCSGLWC SGSGHCYHRR YT

Formula weight

3342.729 Da

Entity Connection

disulfide 3 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:CYS26:SG

Source organism

Anthopleura

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 79.9 %, Completeness (bb): 78.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	79.9 % (254 of 318)	90.2 % (147 of 163)	67.2 % (82 of 122)	75.8 % (25 of 33)
Backbone	78.6 % (151 of 192)	92.9 % (65 of 70)	68.9 % (62 of 90)	75.0 % (24 of 32)
Sidechain	80.3 % (122 of 152)	88.2 % (82 of 93)	67.2 % (39 of 58)	100.0 % (1 of 1)
Aromatic	66.7 % (24 of 36)	72.2 % (13 of 18)	58.8 % (10 of 17)	100.0 % (1 of 1)
Methyl	75.0 % (9 of 12)	100.0 % (6 of 6)	50.0 % (3 of 6)

1. entity 1

CGGAGAKCST KSDCCSGLWC SGSGHCYHRR YT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 150 uM [U-99% 13C; U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 150 uM [U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	AcaTx1	[U-99% 15N]	150 uM
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6NK9, Strand ID: A Detail

Release date

2019-07-02

Citation

Structural Features of Potassium Channel Inhibition By Acatx1, A Novel Sea Anemone Neurotoxin
Amorim, G.C., Almeida, F.C.L., Madio, B.

Related entities 1. Aca Toxin 1, : 1 : 22 entities Detail

Experiments performed 15 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 150 uM [U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
4	AcaTx1	[U-99% 15N]	150 uM
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM

2 2D 1H-13C HSQC

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0, Details 150 uM [U-99% 13C; U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

3 3D HN(CA)CO

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

4 3D HNCACB

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

5 3D CBCA(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

6 3D HBHA(CO)NH

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

7 3D HNCACB

Instrument

Bruker DRX - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 278 K, pH 7, Details 150 uM [U-99% 13C; U-99% 15N] AcaTx1, 20 mM sodium phosphate, 50 mM sodium chloride, 90% H2O/10% D2O

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

8 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

9 3D HNCO

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

10 3D HBCBCGCDHD

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

11 3D HBCBCGCDCEHE

Instrument

Bruker DRX - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

12 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

13 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

14 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
4	AcaTx1	[U-99% 15N]	150 uM
5	sodium phosphate	natural abundance	20 mM
6	sodium chloride	natural abundance	50 mM

15 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	AcaTx1	[U-99% 13C; U-99% 15N]	150 uM
2	sodium phosphate	natural abundance	20 mM
3	sodium chloride	natural abundance	50 mM

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr30555_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)
1:1:CYS:SG	1:15:CYS:SG	unknown	oxidized, CA 54.381, CB 40.081 ppm	n/a
1:8:CYS:SG	1:20:CYS:SG	unknown	oxidized, CA 54.875, CB 40.846 ppm	n/a
1:14:CYS:SG	1:26:CYS:SG	oxidized, CA 52.583, CB 41.014 ppm	oxidized, CA 55.218, CB 40.46 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30555_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	266		100.0 (chain: 1, length: 32)
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: 32, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 159
  - ¹³C chemical shifts: 82
  - ¹⁵N chemical shifts: 25
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	163	147	90.2
¹³C chemical shifts	122	82	67.2
¹⁵N chemical shifts	35	25	71.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	70	65	92.9
¹³C chemical shifts	64	43	67.2
¹⁵N chemical shifts	32	24	75.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	93	82	88.2
¹³C chemical shifts	58	39	67.2
¹⁵N chemical shifts	3	1	33.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	6	6	100.0
¹³C chemical shifts	6	3	50.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	18	13	72.2
¹³C chemical shifts	17	10	58.8
¹⁵N chemical shifts	1	1	100.0

Keywords TOXIN, neurotoxin, pore-blocking, potassium channel inhibitor

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Found 1 Document (0.499 seconds)

BMRB: 30555

Sample #1

Sample #2

Related entities 1. Aca Toxin 1, : 1 : 22 entities Detail

Experiments performed 15 experiments Detail

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Chemical shift validation 3 contents Detail