3D solution structure of antimicrobial peptide aurelin
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.2 % (369 of 433) | 97.4 % (221 of 227) | 65.9 % (108 of 164) | 95.2 % (40 of 42) |
Backbone | 82.5 % (198 of 240) | 100.0 % (84 of 84) | 63.8 % (74 of 116) | 100.0 % (40 of 40) |
Sidechain | 90.0 % (206 of 229) | 95.8 % (137 of 143) | 82.1 % (69 of 84) | 0.0 % (0 of 2) |
Aromatic | 42.9 % (12 of 28) | 85.7 % (12 of 14) | 0.0 % (0 of 14) | |
Methyl | 100.0 % (26 of 26) | 100.0 % (13 of 13) | 100.0 % (13 of 13) |
1. aurelin
AACSDRAHGH ICESFKSFCK DSGRNGVKLR ANCKKTCGLCSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | aurelin | [U-100% 15N] | 1 mM | |
2 | H20 | natural abundance | 95 % | |
3 | D20 | natural abundance | 5 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | aurelin | [U-100% 15N] | 1 mM | |
5 | H20 | natural abundance | 95 % | |
6 | D20 | natural abundance | 5 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | aurelin | [U-100% 15N] | 1 mM | |
8 | D20 | natural abundance | 100 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | aurelin | [U-100% 15N] | 1 mM | |
2 | H20 | natural abundance | 95 % | |
3 | D20 | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | aurelin | [U-100% 15N] | 1 mM | |
2 | H20 | natural abundance | 95 % | |
3 | D20 | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | aurelin | [U-100% 15N] | 1 mM | |
8 | D20 | natural abundance | 100 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | aurelin | [U-100% 15N] | 1 mM | |
5 | H20 | natural abundance | 95 % | |
6 | D20 | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | aurelin | [U-100% 15N] | 1 mM | |
5 | H20 | natural abundance | 95 % | |
6 | D20 | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | aurelin | [U-100% 15N] | 1 mM | |
5 | H20 | natural abundance | 95 % | |
6 | D20 | natural abundance | 5 % |
Bruker Avance - 600 MHz Cryoprobe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 (±0.5) K, pH 4.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | aurelin | [U-100% 15N] | 1 mM | |
5 | H20 | natural abundance | 95 % | |
6 | D20 | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17792_2lg4.nef |
Input source #2: Coordindates | 2lg4.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:3:CYS:SG | A:40:CYS:SG | oxidized, CB 35.601 ppm | oxidized, CA 52.386, CB 36.583 ppm | 1.958 |
A:12:CYS:SG | A:33:CYS:SG | oxidized, CA 55.303, CB 35.004 ppm | oxidized, CA 50.424, CB 35.893 ppm | 2.078 |
A:19:CYS:SG | A:37:CYS:SG | oxidized, CA 57.371, CB 36.687 ppm | oxidized, CA 52.837, CB 32.133 ppm | 1.955 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC |||||||||||||||||||||||||||||||||||||||| AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 40 | 0 | 0 | 100.0 |
Content subtype: combined_17792_2lg4.nef
Assigned chemical shifts
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
20 | LYS | HZ1 | 7.474 |
20 | LYS | HZ2 | 7.474 |
20 | LYS | HZ3 | 7.474 |
28 | LYS | HZ1 | 7.419 |
28 | LYS | HZ2 | 7.419 |
28 | LYS | HZ3 | 7.419 |
35 | LYS | HZ1 | 7.466 |
35 | LYS | HZ2 | 7.466 |
35 | LYS | HZ3 | 7.466 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 227 | 220 | 96.9 |
13C chemical shifts | 164 | 107 | 65.2 |
15N chemical shifts | 45 | 39 | 86.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 84 | 83 | 98.8 |
13C chemical shifts | 80 | 38 | 47.5 |
15N chemical shifts | 40 | 39 | 97.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 143 | 137 | 95.8 |
13C chemical shifts | 84 | 69 | 82.1 |
15N chemical shifts | 5 | 0 | 0.0 |
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 | 14 | 12 | 85.7 |
13C chemical shifts | 14 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC |||| |||| ||||||||| || | | |||| | ..CSDR.HGHI.ESFKSFCKD..RN....R.N.KKTC.L --------10--------20--------30---------
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC |||||||||||||||||||||||||||||||||||||||| AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC ||||| | | || || | | ||| ||| | ....DRAHG.I....K.FC.DS.R.G.KLR..CKK.C --------10--------20--------30-------
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC || ||||||| || | ||||||||||||||||| ....DR...HICESFK.FC.D.GRNGVKLRANCKKTCGL --------10--------20--------30---------
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC | || ||||||| || | |||||||||||||||||| ..C.DR...HICESFK.FC.D.GRNGVKLRANCKKTCGLC
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC || || |||| || | ||||||||||||||||| ....DR...HI.ESFK.FC.D.GRNGVKLRANCKKTCGL --------10--------20--------30---------
Dihedral angle restraints
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC |||||||||||||||||||||||||||||||||||||||| AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC
--------10--------20--------30--------40 AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC |||||||||||||||||||||||||||||||||||||||| AACSDRAHGHICESFKSFCKDSGRNGVKLRANCKKTCGLC