Omega-Tbo-IT1 selective inhibitor of insect calcium channels isolated from Tibellus oblongus spider venom
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS1:SG | 1:CYS21:SG |
2 | disulfide | sing | 1:CYS8:SG | 1:CYS25:SG |
3 | disulfide | sing | 1:CYS20:SG | 1:CYS40:SG |
4 | disulfide | sing | 1:CYS20:SG | 1:CYS25:SG |
5 | disulfide | sing | 1:CYS27:SG | 1:CYS38:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 86.4 % (338 of 391) | 96.5 % (223 of 231) | 71.9 % (115 of 160) |
Backbone | 77.3 % (157 of 203) | 96.5 % (83 of 86) | 63.2 % (74 of 117) |
Sidechain | 96.0 % (214 of 223) | 96.6 % (140 of 145) | 94.9 % (74 of 78) |
Aromatic | 100.0 % (8 of 8) | 100.0 % (4 of 4) | 100.0 % (4 of 4) |
Methyl | 100.0 % (24 of 24) | 100.0 % (12 of 12) | 100.0 % (12 of 12) |
1. Omega-Tbo-IT1
CASKNERCGN ALYGTKGPGC CNGKCICRTV PRKGVNSCRC MSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
2 | sodium phosphate buffer | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 30 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
7 | sodium phosphate buffer | natural abundance | 20 mM | |
8 | NaCl | natural abundance | 30 mM | |
9 | D2O | natural abundance | 100 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
2 | sodium phosphate buffer | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 30 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
2 | sodium phosphate buffer | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 30 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
2 | sodium phosphate buffer | natural abundance | 20 mM | |
3 | NaCl | natural abundance | 30 mM | |
4 | D2O | natural abundance | 10 % | |
5 | H2O | natural abundance | 90 % |
Varian Uniform NMR System 700 - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 285 K, pH 5.8
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Omega-Tbo-IT1 | natural abundance | 1.5 (±0.2) mM | |
7 | sodium phosphate buffer | natural abundance | 20 mM | |
8 | NaCl | natural abundance | 30 mM | |
9 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25452_2myh.nef |
Input source #2: Coordindates | 2myh.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:1:CYS:SG | A:21:CYS:SG | oxidized, CA 54.258, CB 41.807 ppm | oxidized, CA 56.857, CB 39.151 ppm | 1.988 |
A:8:CYS:SG | A:25:CYS:SG | oxidized, CA 52.465, CB 48.107 ppm | oxidized, CA 55.336, CB 38.089 ppm | 2.115 |
A:20:CYS:SG | A:40:CYS:SG | oxidized, CA 55.904, CB 39.643 ppm | oxidized, CA 56.037, CB 39.651 ppm | 1.992 |
A:20:CYS:SG | A:25:CYS:SG | oxidized, CA 55.904, CB 39.643 ppm | oxidized, CA 55.336, CB 38.089 ppm | 2.732 |
A:27:CYS:SG | A:38:CYS:SG | oxidized, CA 54.607, CB 46.328 ppm | oxidized, CA 55.624, CB 48.35 ppm | 1.989 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM ||||||||||||||||||||||||||||||||||||||||| CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 41 | 0 | 0 | 100.0 |
Content subtype: combined_25452_2myh.nef
Assigned chemical shifts
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM |||||||||||||||||||||||||||||||||||||||| CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRC --------10--------20--------30--------40
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 231 | 223 | 96.5 |
13C chemical shifts | 160 | 114 | 71.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 86 | 83 | 96.5 |
13C chemical shifts | 82 | 40 | 48.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 145 | 140 | 96.6 |
13C chemical shifts | 78 | 74 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 13 | 12 | 92.3 |
13C chemical shifts | 13 | 12 | 92.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 4 | 4 | 100.0 |
13C chemical shifts | 4 | 4 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM ||||||||||||||||||||||||||||||||||||||||| CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM || || |||||||| || | | | | || || |||||| .AS.NE.CGNALYGT..PG.C..K.I.R.VP.KG.NSCRCM
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM || || |||||||| || | | | | || || |||||| .AS.NE.CGNALYGT..PG.C..K.I.R.VP.KG.NSCRCM
Dihedral angle restraints
--------10--------20--------30--------40- CASKNERCGNALYGTKGPGCCNGKCICRTVPRKGVNSCRCM |||||||||||||||| ||||||||||||||||||||||| CASKNERCGNALYGTK..GCCNGKCICRTVPRKGVNSCRCM