Analysis of the structural and molecular basis of voltage-sensitive sodium channel inhibition by the spider toxin, Huwentoxin-IV ( -TRTX-Hh2a).
Polymer type: polypeptide(L)
Total | 1H | |
---|---|---|
All | 74.4 % (163 of 219) | 74.4 % (163 of 219) |
Backbone | 94.2 % (65 of 69) | 94.2 % (65 of 69) |
Sidechain | 65.3 % (98 of 150) | 65.3 % (98 of 150) |
Aromatic | 6.7 % (1 of 15) | 6.7 % (1 of 15) |
Methyl | 100.0 % (13 of 13) | 100.0 % (13 of 13) |
1. Huwentoxin-IV
ECLEIFKACN PSNDQCCKSS KLVCSRKTRW CAYQISolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Huwentoxin-IV | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium azide | natural abundance | 150 uM | |
4 | EDTA | [U-99% 2H] | 100 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Huwentoxin-IV | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium azide | natural abundance | 150 uM | |
4 | EDTA | [U-99% 2H] | 100 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Huwentoxin-IV | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium azide | natural abundance | 150 uM | |
4 | EDTA | [U-99% 2H] | 100 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Huwentoxin-IV | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium azide | natural abundance | 150 uM | |
4 | EDTA | [U-99% 2H] | 100 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 950 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Huwentoxin-IV | natural abundance | 2 mM | |
2 | sodium phosphate | natural abundance | 20 mM | |
3 | sodium azide | natural abundance | 150 uM | |
4 | EDTA | [U-99% 2H] | 100 uM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19032_2m50.nef |
Input source #2: Coordindates | 2m50.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 | 2.097 |
A:9:CYS:SG | A:24:CYS:SG | unknown | unknown | 1.998 |
A:16:CYS:SG | A:31:CYS:SG | unknown | unknown | 2.101 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30----- ECLEIFKACNPSNDQCCKSSKLVCSRKTRWCAYQI ||||||||||||||||||||||||||||||||||| ECLEIFKACNPSNDQCCKSSKLVCSRKTRWCAYQI
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_19032_2m50.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 219 | 161 | 73.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 69 | 65 | 94.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 150 | 96 | 64.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 13 | 13 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 15 | 1 | 6.7 |
Covalent bonds
Distance restraints
Dihedral angle restraints
--------10--------20--------30----- ECLEIFKACNPSNDQCCKSSKLVCSRKTRWCAYQI ||||||||||||||||||||||||||||||||||| ECLEIFKACNPSNDQCCKSSKLVCSRKTRWCAYQI