Spatial structure of P33A mutant of non-conventional toxin WTX from Naja kaouthia
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS4:SG | 1:CYS25:SG |
2 | disulfide | sing | 1:CYS7:SG | 1:CYS12:SG |
3 | disulfide | sing | 1:CYS18:SG | 1:CYS43:SG |
4 | disulfide | sing | 1:CYS47:SG | 1:CYS58:SG |
5 | disulfide | sing | 1:CYS59:SG | 1:CYS64:SG |
Polymer type: polypeptide(L)
Total | 1H | 15N | |
---|---|---|---|
All | 98.6 % (482 of 489) | 98.6 % (414 of 420) | 98.6 % (68 of 69) |
Backbone | 99.0 % (194 of 196) | 99.2 % (132 of 133) | 98.4 % (62 of 63) |
Sidechain | 98.3 % (288 of 293) | 98.3 % (282 of 287) | 100.0 % (6 of 6) |
Aromatic | 93.8 % (30 of 32) | 93.5 % (29 of 31) | 100.0 % (1 of 1) |
Methyl | 100.0 % (23 of 23) | 100.0 % (23 of 23) |
1. WTX[P33A]
MLTCLNCPEM FCGKFQICRN GEKICFKKLH QRRALSWRYI RGCADTCPVG KPYEMIECCS TDKCNRSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
5 | D2O | [U-100% 2H] | 100 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | [U-100% 2H] | 5 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
5 | D2O | [U-100% 2H] | 100 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
5 | D2O | [U-100% 2H] | 100 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 313 K, pH 3.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | WTX[P33A] | [U-99% 15N] | 0.5 mM | |
5 | D2O | [U-100% 2H] | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19700_2mj0.nef |
Input source #2: Coordindates | 2mj0.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:103:CYS:SG | A:124:CYS:SG | unknown | unknown | 1.956 |
A:103:CYS:SG | A:117:CYS:SG | unknown | unknown | 2.599 |
A:106:CYS:SG | A:111:CYS:SG | unknown | unknown | 1.889 |
A:117:CYS:SG | A:142:CYS:SG | unknown | unknown | 1.977 |
A:146:CYS:SG | A:157:CYS:SG | unknown | unknown | 1.934 |
A:158:CYS:SG | A:163:CYS:SG | unknown | unknown | 2.017 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
100-----110-------120-------130-------140-------150-------160----- MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR --------10--------20--------30--------40--------50--------60------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 66 | 0 | 0 | 100.0 |
Content subtype: combined_19700_2mj0.nef
Assigned chemical shifts
100-----110-------120-------130-------140-------150-------160----- MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 420 | 414 | 98.6 |
15N chemical shifts | 75 | 74 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 133 | 132 | 99.2 |
15N chemical shifts | 63 | 62 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 287 | 282 | 98.3 |
15N chemical shifts | 12 | 12 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 26 | 23 | 88.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 31 | 29 | 93.5 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
100-----110-------120-------130-------140-------150-------160----- MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR ||||||||||||||||||||||| |||||||||||| ||||||||||||||||||||||||||||| MLTCLNCPEMFCGKFQICRNGEK.CFKKLHQRRALS.RYIRGCADTCPVGKPYEMIECCSTDKCNR
Dihedral angle restraints
100-----110-------120-------130-------140-------150-------160----- MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRRALSWRYIRGCADTCPVGKPYEMIECCSTDKCNR ||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||| MLTCLNCPEMFCGKFQICRNGEKICFKKLHQRR.LSWRYIRGCADTCPVGKPYEMIECCSTDKCNR