BMRBj - BMREntryMaster

	Total	¹H
All	99.0 % (206 of 208)	99.0 % (206 of 208)
Backbone	98.5 % (67 of 68)	98.5 % (67 of 68)
Sidechain	99.3 % (139 of 140)	99.3 % (139 of 140)
Aromatic	95.2 % (20 of 21)	95.2 % (20 of 21)
Methyl	100.0 % (8 of 8)	100.0 % (8 of 8)

1. entity

DCLKFGWKCN PRNDKCCSGL KCGSNHNWCK LHL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 3.5

#	Name	Isotope labeling	Type	Concentration
1	entity	natural abundance		0.4 mg/mL

Protein Blocks Logo

Calculated from 20 models in PDB: 2MXM, Strand ID: A Detail

Release date

2015-05-31

Citation

Identification and Characterization of ProTx-III [μ-TRTX-Tp1a], a New Voltage-Gated Sodium Channel Inhibitor from Venom of the Tarantula Thrixopelma pruriens
Cardoso, F.C., Dekan, Z., Rosengren, K., Erickson, A., Vetter, I., Deuis, J., Herzig, V., Alewood, P.F., King, G.F., Lewis, R.J.
Mol. Pharmacol. (2015), 88, 291-303, PubMed 25979003 , DOI 10.1124/mol.115.098178 , Abstract

Related entities 1. TRTX-Tp1a from the tarantula Thrixopelma pruriens, : 1 : 99 entities Detail

Experiments performed 3 experiments Detail

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25419_2mxm.nef
Input source #2: Coordindates	2mxm.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	unknown	unknown	2.039
A:9:CYS:SG	A:22:CYS:SG	unknown	unknown	2.029
A:16:CYS:SG	A:29:CYS:SG	unknown	unknown	2.038

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---
DCLKFGWKCNPRNDKCCSGLKCGSNHNWCKLHL
|||||||||||||||||||||||||||||||||
DCLKFGWKCNPRNDKCCSGLKCGSNHNWCKLHL

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	33	0	0	100.0

Content subtype: combined_25419_2mxm.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_chem_shift_list_1	Warning	209		100.0 (chain: A, length: 33)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	443 (1)	noe	100.0 (chain: A, length: 33)
2	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	28 (1)	hbond	57.6 (chain: A, length: 33)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_4	OK	37 (37)	.	84.8 (chain: A, length: 33)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 209
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
15	LYS	HZ1	7.389
15	LYS	HZ2	7.389
15	LYS	HZ3	7.389

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	208	206	99.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	68	67	98.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	140	139	99.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	21	20	95.2

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 100.0%
- Total number of restraints: 443
- Weight of restraints: 1.0 (443)
- Potential type of restraints: square-well-parabolic (443)
- Range of distance target values: 2.0, 3.65 (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: CNS/XPLOR_distance_constraints_2
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 57.6%
  - Total number of restraints: 28
  - Weight of restraints: 1.0 (28)
  - Potential type of restraints: square-well-parabolic (28)
  - Range of distance target values: 1.95, 2.55 (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_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 84.8%
- Total number of restraints: 37
- Total number of restraints per polymer type: 37
- Weight of restraints: 1.0 (37)
- Potential type of restraints: square-well-parabolic (37)
- Plot of Chi1-Chi2 angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords cystine knot, sodium channel inhibitor, spider toxin

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (0.498 seconds)

BMRB: 25419

Sample

Related entities 1. TRTX-Tp1a from the tarantula Thrixopelma pruriens, : 1 : 99 entities Detail

Experiments performed 3 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

NMR combined restraints 5 contents Detail