SOLUTION NMR STRUCTURE OF ASTEROPSIN G FROM MARINE SPONGE ASTEROPUS
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 91.5 % (281 of 307) | 100.0 % (172 of 172) | 80.7 % (109 of 135) |
Backbone | 82.8 % (125 of 151) | 100.0 % (61 of 61) | 71.1 % (64 of 90) |
Sidechain | 100.0 % (184 of 184) | 100.0 % (111 of 111) | 100.0 % (73 of 73) |
Aromatic | 100.0 % (37 of 37) | 100.0 % (19 of 19) | 100.0 % (18 of 18) |
Methyl | 100.0 % (24 of 24) | 100.0 % (12 of 12) | 100.0 % (12 of 12) |
1. Asteropsin G
XWCAEEGESC EVYPCCDGLI CYPTFPEPIC GVSolvent system DMSO, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Asteropsin G | natural abundance | 10 mM | |
2 | DMSO | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Asteropsin G | natural abundance | 10 mM | |
2 | DMSO | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Asteropsin G | natural abundance | 10 mM | |
2 | DMSO | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Asteropsin G | natural abundance | 10 mM | |
2 | DMSO | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Asteropsin G | natural abundance | 10 mM | |
2 | DMSO | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_25653_2n3p.nef |
Input source #2: Coordindates | 2n3p.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 | True (see coodinates for details) |
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:3:CYS:SG | A:16:CYS:SG | oxidized, CA 52.524, CB 43.609 ppm | oxidized, CA 52.994, CB 40.662 ppm | 2.032 |
A:10:CYS:SG | A:21:CYS:SG | oxidized, CA 53.695, CB 45.676 ppm | oxidized, CA 53.258, CB 38.612 ppm | 2.031 |
A:15:CYS:SG | A:30:CYS:SG | oxidized, CA 54.229, CB 39.173 ppm | oxidized, CA 54.566, CB 40.404 ppm | 2.034 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Å) |
---|---|---|---|---|
1:1:PCA:C | 1:2:TRP:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 1 | PCA | PYROGLUTAMIC ACID | Assigned chemical shifts, Distance restraints, Coordinates |
Sequence alignments
--------10--------20--------30-- XWCAEEGESCEVYPCCDGLICYPTFPEPICGV |||||||||||||||||||||||||||||||| XWCAEEGESCEVYPCCDGLICYPTFPEPICGV
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 32 | 0 | 0 | 100.0 |
Content subtype: combined_25653_2n3p.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 178 | 176 | 98.9 |
13C chemical shifts | 138 | 107 | 77.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 63 | 61 | 96.8 |
13C chemical shifts | 63 | 32 | 50.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 115 | 115 | 100.0 |
13C chemical shifts | 75 | 75 | 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 | 19 | 19 | 100.0 |
13C chemical shifts | 18 | 18 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30-- XWCAEEGESCEVYPCCDGLICYPTFPEPICGV |||||||||||||||||||||||||||||||| XWCAEEGESCEVYPCCDGLICYPTFPEPICGV