Solution NMR structure of a new lasso peptide brevunsin
Polymer type: polypeptide(L)
Total | 1H | 13C | |
---|---|---|---|
All | 79.8 % (166 of 208) | 94.1 % (111 of 118) | 61.1 % (55 of 90) |
Backbone | 72.8 % (75 of 103) | 95.5 % (42 of 44) | 55.9 % (33 of 59) |
Sidechain | 84.4 % (103 of 122) | 93.2 % (69 of 74) | 70.8 % (34 of 48) |
Aromatic | 100.0 % (18 of 18) | 100.0 % (9 of 9) | 100.0 % (9 of 9) |
Methyl | 94.4 % (17 of 18) | 100.0 % (9 of 9) | 88.9 % (8 of 9) |
1. entity 1
DGMGEEFIEG LVRDSLYPPA GSolvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system DMSO, Pressure 1 atm, Temperature 298 K, Details 6 mg/mL brevunsin, DMSO
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | brevunsin | natural abundance | protein | 6 mg/mL |
2 | DMSO-d6 | [U-2H] | solvent | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_36167_5zcn.nef |
Input source #2: Coordindates | 5zcn.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
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
NoneOther 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:ASP:N | 1:9:GLU:CD | unknown | unknown | n/a |
Non-standard residues
NoneSequence alignments
--------10--------20- DGMGEEFIEGLVRDSLYPPAG ||||||||||||||||||||| DGMGEEFIEGLVRDSLYPPAG
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 21 | 0 | 0 | 100.0 |
Content subtype: combined_36167_5zcn.nef
Assigned chemical shifts
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
17 | TYR | HH | 9.15 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 118 | 110 | 93.2 |
13C chemical shifts | 90 | 49 | 54.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 44 | 41 | 93.2 |
13C chemical shifts | 42 | 17 | 40.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 74 | 69 | 93.2 |
13C chemical shifts | 48 | 32 | 66.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 10 | 9 | 90.0 |
13C chemical shifts | 10 | 8 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 9 | 9 | 100.0 |
13C chemical shifts | 9 | 9 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20- DGMGEEFIEGLVRDSLYPPAG ||||||||||||||||||||| DGMGEEFIEGLVRDSLYPPAG
Dihedral angle restraints