Solution structure of a triple mutant of HwTx-IV - a potent blocker of Nav1.7
Polymer type: polypeptide(L)
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 CKWQISolvent 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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 700 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 700 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 700 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
Bruker AvanceIII - 900 MHz Cryoprobe
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 | Type | 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 |
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)
NoneNon-standard residues
NoneSequence alignments
--------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
Assigned chemical shifts
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
Distance restraints
--------10--------20--------30----- GCLGIFKACNPSNDQCCKSSKLVCSRKTRWCKWQI ||||||||||||||||||||||||||||||||||| GCLGIFKACNPSNDQCCKSSKLVCSRKTRWCKWQI
Dihedral angle restraints
--------10--------20--------30----- GCLGIFKACNPSNDQCCKSSKLVCSRKTRWCKWQI ||||| ||||||| ||||||||||||||||||| GCLGI.KACNPSN...CKSSKLVCSRKTRWCKWQI