SOLUTION NMR STRUCTURE OF ASTEROPSIN B FROM A MARINE SPONGE ASTEROPUS SP.
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 89.9 % (310 of 345) | 99.5 % (193 of 194) | 77.5 % (117 of 151) |
Backbone | 80.1 % (141 of 176) | 98.6 % (73 of 74) | 66.7 % (68 of 102) |
Sidechain | 100.0 % (199 of 199) | 100.0 % (120 of 120) | 100.0 % (79 of 79) |
Aromatic | 100.0 % (44 of 44) | 100.0 % (22 of 22) | 100.0 % (22 of 22) |
Methyl | 100.0 % (26 of 26) | 100.0 % (13 of 13) | 100.0 % (13 of 13) |
1. ABU8-2
XGCAFEGESC NVEFYPCCPG LGLTCIPGNP DGTCYYLSolvent system DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ABU8-2 | natural abundance | 10 mM | |
2 | DMSO-d6 | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ABU8-2 | natural abundance | 10 mM | |
2 | DMSO-d6 | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ABU8-2 | natural abundance | 10 mM | |
2 | DMSO-d6 | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ABU8-2 | natural abundance | 10 mM | |
2 | DMSO-d6 | natural abundance | 100 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system DMSO-d6, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | ABU8-2 | natural abundance | 10 mM | |
2 | DMSO-d6 | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18783_2lzx.nef |
Input source #2: Coordindates | 2lzx.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:18:CYS:SG | oxidized, CA 53.061, CB 43.713 ppm | oxidized, CA 52.026, CB 39.573 ppm | 2.032 |
A:10:CYS:SG | A:25:CYS:SG | oxidized, CA 52.824, CB 49.151 ppm | oxidized, CA 54.919, CB 39.336 ppm | 2.028 |
A:17:CYS:SG | A:34:CYS:SG | oxidized, CA 55.788, CB 40.604 ppm | oxidized, CA 54.902, CB 40.91 ppm | 2.031 |
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:GLY: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------- XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL ||||||||||||||||||||||||||||||||||||| XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 37 | 0 | 0 | 100.0 |
Content subtype: combined_18783_2lzx.nef
Assigned chemical shifts
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 200 | 198 | 99.0 |
13C chemical shifts | 154 | 118 | 76.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 76 | 74 | 97.4 |
13C chemical shifts | 73 | 37 | 50.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 124 | 124 | 100.0 |
13C chemical shifts | 81 | 81 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 13 | 13 | 100.0 |
13C chemical shifts | 13 | 13 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 22 | 22 | 100.0 |
13C chemical shifts | 22 | 22 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30------- XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL ||||||||||||||||||||||||||||||||||||| XGCAFEGESCNVEFYPCCPGLGLTCIPGNPDGTCYYL