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BMRB: 30598

6OHX

Solution structure of scorpion Hottentotta jayakari venom toxin Hj1a

Authors

Chin, Y.K.-Y., Chow, C.Y., King, G.F.

Assembly

Venom toxin Hj1a

Entity

1. Venom toxin Hj1a (polymer, Thiol state: all disulfide bound), 67 monomers, 7547.503 Da Detail

GEEVRDAYIA QPHNCVYHCF RDSYCNDLCI KHGAESGECK WFTSSGNACW CVKLPKSEPI KVPGKCH

Formula weight

7547.503 Da

Entity Connection

disulfide 4 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS15:SG	1:CYS66:SG
2	disulfide	sing	1:CYS19:SG	1:CYS39:SG
3	disulfide	sing	1:CYS25:SG	1:CYS49:SG
4	disulfide	sing	1:CYS29:SG	1:CYS51:SG

Source organism

Hottentotta jayakari

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts, spectral_peak_list

Chem. Shift Complete

Sequence coverage: 98.5 %, Completeness: 91.6 %, Completeness (bb): 94.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	91.6 % (699 of 763)	93.0 % (370 of 398)	88.9 % (263 of 296)	95.7 % (66 of 69)
Backbone	94.9 % (374 of 394)	96.3 % (130 of 135)	93.4 % (183 of 196)	96.8 % (61 of 63)
Sidechain	89.6 % (386 of 431)	91.3 % (240 of 263)	87.0 % (141 of 162)	83.3 % (5 of 6)
Aromatic	71.4 % (60 of 84)	81.0 % (34 of 42)	60.0 % (24 of 40)	100.0 % (2 of 2)
Methyl	100.0 % (46 of 46)	100.0 % (23 of 23)	100.0 % (23 of 23)

1. entity 1

GEEVRDAYIA QPHNCVYHCF RDSYCNDLCI KHGAESGECK WFTSSGNACW CVKLPKSEPI KVPGKCH

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

Protein Blocks Logo

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

Release date

2019-04-21

Citation

Venom Peptides with Dual Modulatory Activity on the Voltage-Gated Sodium Channel Na_V1.1 Provide Novel Leads for Development of Antiepileptic Drugs
Chow, C.Y., Chin, Y.K., Walker, A.A., Guo, S., Blomster, L.V., Ward, M.J., Herzig, V., Rokyta, D.R., King, G.F.
ACS Pharmacol. Transl. Sci. (2020), 3, 119-134, PubMed 32259093 , DOI 10.1021/acsptsci.9b00079 , Abstract

Related entities 1. Venom toxin Hj1a, : 1 : 150 entities Detail

Experiments performed 9 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

2 2D 1H-13C HSQC

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

3 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

4 3D HNCO

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

5 3D HNCACB

Instrument

Bruker AvanceIII - 900 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

6 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

7 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

8 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	natural abundance		20 mM
3	D2O	natural abundance		5 %

9 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 6, Details 663 uM [U-13C; U-15N] Hj1a, 20 mM MES, 5 % D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Type	Concentration
1	Hj1a	[U-13C; U-15N]		663 uM
2	MES	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	bmr30598_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)
1:15:CYS:SG	1:66:CYS:SG	oxidized, CA 54.891, CB 45.86 ppm	oxidized, CA 55.217, CB 39.321 ppm	n/a
1:19:CYS:SG	1:39:CYS:SG	oxidized, CA 53.707, CB 48.017 ppm	oxidized, CA 55.458, CB 36.487 ppm	n/a
1:25:CYS:SG	1:49:CYS:SG	oxidized 91.4%, reduced 8.6%, CA 53.99, CB 33.792 ppm	oxidized 89.8%, reduced 10.2%, CA 53.705, CB 33.632 ppm	n/a
1:29:CYS:SG	1:51:CYS:SG	oxidized, CA 59.051, CB 36.258 ppm	oxidized, CA 50.228, CB 38.98 ppm	n/a

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

None

Non-standard residues

None

Content subtype: bmr30598_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	747		98.5 (chain: 1, length: 67)
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: 67, Sequence coverage: 98.5%
- Total number of assignments
  - ¹H chemical shifts: 419
  - ¹³C chemical shifts: 262
  - ¹⁵N chemical shifts: 66
- 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 Sodium-gated ion channel, TOXIN