BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	81.7 % (344 of 421)	96.4 % (217 of 225)	58.9 % (93 of 158)	89.5 % (34 of 38)
Backbone	80.0 % (160 of 200)	98.5 % (66 of 67)	62.4 % (63 of 101)	96.9 % (31 of 32)
Sidechain	85.0 % (216 of 254)	95.6 % (151 of 158)	68.9 % (62 of 90)	50.0 % (3 of 6)
Aromatic	47.6 % (20 of 42)	85.7 % (18 of 21)	0.0 % (0 of 19)	100.0 % (2 of 2)
Methyl	100.0 % (20 of 20)	100.0 % (10 of 10)	100.0 % (10 of 10)

1. Beta-theraphotoxin-Ps1a

DCLGFLWKCN PSNDKCCRPN LVCSRKDKWC KYQI

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	PaurTx-3	natural abundance		1 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 5WE3, Strand ID: A Detail

Release date

2017-07-19

Citation

Gating modifier toxins isolated from spider venom: modulation of voltage-gated sodium channels and the role of lipid membranes
Agwa, A., Peigneur, S., Chow, C., Lawrence, N., Craik, D., Tytgat, J., King, G., Henriques, S., Schroeder, C.
J. Biol. Chem. (2018), 293, 9041-9052, PubMed 29703751 , DOI 10.1074/jbc.RA118.002553 , Abstract

Related entities 1. Beta-theraphotoxin-Ps1a, : 1 : 1 : 101 entities Detail

Experiments performed 14 experiments Detail

1 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

2 2D NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

3 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

4 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

5 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	PaurTx-3	natural abundance		1 mg/mL

6 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	PaurTx-3	natural abundance		1 mg/mL

7 2D 1H-13C HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	PaurTx-3	natural abundance		1 mg/mL

8 1D 1H

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 100% D2O

#	Name	Isotope labeling	Type	Concentration
2	PaurTx-3	natural abundance		1 mg/mL

9 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

10 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 288 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

11 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

12 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

13 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

14 2D ECOSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 4, Details 1 mg/mL PaurTx-3, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	PaurTx-3	natural abundance		1 mg/mL

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_30317_5we3.nef
Input source #2: Coordindates	5we3.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 54.516, CB 44.027 ppm	oxidized, CA 52.779, CB 41.834 ppm	2.015
A:9:CYS:SG	A:23:CYS:SG	unknown	oxidized, CA 55.845, CB 37.74 ppm	2.021
A:16:CYS:SG	A:30:CYS:SG	oxidized, CA 56.691, CB 38.803 ppm	oxidized, CA 54.789, CB 39.947 ppm	2.017

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----
DCLGFLWKCNPSNDKCCRPNLVCSRKDKWCKYQI
||||||||||||||||||||||||||||||||||
DCLGFLWKCNPSNDKCCRPNLVCSRKDKWCKYQI

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	34	0	0	100.0

Content subtype: combined_30317_5we3.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	359		100.0 (chain: A, length: 34)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	14 (1)	hbond	32.4 (chain: A, length: 34)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	41 (41)	.	85.3 (chain: A, length: 34)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 100.0%

--------10--------20--------30----
DCLGFLWKCNPSNDKCCRPNLVCSRKDKWCKYQI
||||||||||||||||||||||||||||||||||
DCLGFLWKCNPSNDKCCRPNLVCSRKDKWCKYQI

Total number of assignments
- ¹H chemical shifts: 232
- ¹³C chemical shifts: 93
- ¹⁵N chemical shifts: 34

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
8	LYS	HZ1	7.554
8	LYS	HZ2	7.554
8	LYS	HZ3	7.554
15	LYS	HZ1	7.486
15	LYS	HZ2	7.486
15	LYS	HZ3	7.486
26	LYS	HZ1	7.502
26	LYS	HZ2	7.502
26	LYS	HZ3	7.502
28	LYS	HZ1	7.493
28	LYS	HZ2	7.493
28	LYS	HZ3	7.493
31	LYS	HZ1	7.5
31	LYS	HZ2	7.5
31	LYS	HZ3	7.5

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	225	217	96.4
¹³C chemical shifts	158	93	58.9
¹⁵N chemical shifts	40	34	85.0

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	67	66	98.5
¹³C chemical shifts	68	31	45.6
¹⁵N chemical shifts	32	31	96.9

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	158	151	95.6
¹³C chemical shifts	90	62	68.9
¹⁵N chemical shifts	8	3	37.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	10	10	100.0
¹³C chemical shifts	10	10	100.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	18	85.7
¹³C chemical shifts	19	0	0.0
¹⁵N chemical shifts	2	2	100.0

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

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: hbond
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 32.4%
- Total number of restraints: 14
- Weight of restraints: 1.0 (14)
- Potential type of restraints: square-well-parabolic (14)
- Range of distance target values: 1.0, 1.5 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 34, Sequence coverage: 85.3%
- Total number of restraints: 41
- Total number of restraints per polymer type: 41
- Weight of restraints: 1.0 (41)
- Potential type of restraints: square-well-parabolic (41)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Disulfide rich peptides, TOXIN, pain, rational drug design, serum stability, spider venom, trimolecular complex, voltage-gated ion channels

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Found 1 Document (0.55 seconds)

BMRB: 30317

Sample #1

Sample #2

Related entities 1. Beta-theraphotoxin-Ps1a, : 1 : 1 : 101 entities Detail

Experiments performed 14 experiments Detail

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NMR combined restraints 4 contents Detail