BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	98.8 % (413 of 418)	99.1 % (220 of 222)	98.1 % (153 of 156)	100.0 % (40 of 40)
Backbone	98.1 % (204 of 208)	97.2 % (69 of 71)	98.1 % (101 of 103)	100.0 % (34 of 34)
Sidechain	99.6 % (242 of 243)	100.0 % (151 of 151)	98.8 % (85 of 86)	100.0 % (6 of 6)
Aromatic	97.1 % (33 of 34)	100.0 % (17 of 17)	93.3 % (14 of 15)	100.0 % (2 of 2)
Methyl	100.0 % (24 of 24)	100.0 % (12 of 12)	100.0 % (12 of 12)

1. entity 1

GCLGIFKACN PSNDQCCKSS KLVCSRKTRW CKWQI

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 298 (±0.2) K, pH 5 (±0.1), Details 400 uM [U-99% 13C; U-99% 15N] [m3]-HwTx-IV, 20 mM sodium acetate, 5 % [U-100% 2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

Protein Blocks Logo

Calculated from 20 models in PDB: 5T3M, Strand ID: A Detail

Release date

2016-11-10

Citation

The structure, dynamics and selectivity profile of a NaV1.7 potency-optimised huwentoxin-IV variant
Rahnama, S., Deuis, J.R., Cardoso, F.C., Ramanujam, V., Lewis, R.J., Rash, L.D., King, G.F., Vetter, I., Mobli, M.
PLoS One (2017), 12, e0173551-e0173551, PubMed 28301520 , DOI 10.1371/journal.pone.0173551 , Abstract

Related entities 1. Mu-theraphotoxin-Hs2a, : 1 : 1 : 1 : 92 entities Detail

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 298 (±0.2) K, pH 5 (±0.1), Details 400 uM [U-99% 13C; U-99% 15N] [m3]-HwTx-IV, 20 mM sodium acetate, 5 % [U-100% 2H] D2O, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

2 3D HNCO

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

3 3D HBHA(CO)NH

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

4 3D HCCH-TOCSY

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

5 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

6 3D 1H-13C NOESY aromatic

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

8 2D 1H-15N HSQC - NOE

Instrument

Bruker AvanceIII - 700 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

9 2D 1H-15N HSQC - T2 relaxation

Instrument

Bruker AvanceIII - 700 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

10 2D 1H-15N HSQC - T1 relaxation

Instrument

Bruker AvanceIII - 700 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

11 4D HC(CO)NH

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

12 3D HNCACB

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

13 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 900 MHz Cryoprobe

Sample

#	Name	Isotope labeling	Concentration
1	D2O	[U-100% 2H]	5 (±0.5) %
2	[m3]-HwTx-IV	[U-99% 13C; U-99% 15N]	400 (±10.0) uM
3	sodium acetate	natural abundance	20 (±1.0) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30160_5t3m.nef
Input source #2: Coordindates	5t3m.cif
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)
A:2:CYS:SG	A:17:CYS:SG	oxidized, CA 54.685, CB 44.216 ppm	oxidized, CA 55.468, CB 41.257 ppm	2.01
A:9:CYS:SG	A:24:CYS:SG	oxidized, CA 53.988, CB 46.381 ppm	oxidized, CA 55.728, CB 37.817 ppm	2.003
A:16:CYS:SG	A:31:CYS:SG	oxidized, CA 56.637, CB 39.139 ppm	oxidized, CA 54.817, CB 39.863 ppm	2.008

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

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30-----
GCLGIFKACNPSNDQCCKSSKLVCSRKTRWCKWQI
|||||||||||||||||||||||||||||||||||
GCLGIFKACNPSNDQCCKSSKLVCSRKTRWCKWQI

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	35	0	0	100.0

Content subtype: combined_30160_5t3m.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	3		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	415		100.0 (chain: A, length: 35)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	Warning	24 (1)	undefined	17.1 (chain: A, length: 35)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	OK	912 (1)	noe	100.0 (chain: A, length: 35)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	46 (46)	.	88.6 (chain: A, length: 35)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 221
  - ¹³C chemical shifts: 153
  - ¹⁵N chemical shifts: 41
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	222	221	99.5
¹³C chemical shifts	156	153	98.1
¹⁵N chemical shifts	42	41	97.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	70	98.6
¹³C chemical shifts	70	68	97.1
¹⁵N chemical shifts	34	33	97.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	151	151	100.0
¹³C chemical shifts	86	85	98.8
¹⁵N chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	12	12	100.0
¹³C chemical shifts	12	12	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	17	100.0
¹³C chemical shifts	15	14	93.3
¹⁵N chemical shifts	2	2	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_3
- Status: Warning
- Experiment type: undefined
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 17.1%
- Total number of restraints: 24
- Weight of restraints: 1.0 (24)
- Potential type of restraints: upper-bound-parabolic (24)
- Range of distance target values: 2.01, 4.2 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: OK
  - Experiment type: noe
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%
  - Total number of restraints: 903
  - Weight of restraints: 1.0 (903)
  - Potential type of restraints: upper-bound-parabolic (903)
  - Range of distance target values: 2.53, 5.5 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 88.6%
- Total number of restraints: 46
- Total number of restraints per polymer type: 46
- Weight of restraints: 1.0 (46)
- Potential type of restraints: square-well-parabolic (46)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Toxin

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Found 1 Document (0.932 seconds)

BMRB: 30160

Sample

Related entities 1. Mu-theraphotoxin-Hs2a, : 1 : 1 : 1 : 92 entities Detail

Experiments performed 13 experiments Detail

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NMR combined restraints 5 contents Detail