Solution Structure of N-Terminal domain of human Conserved Dopamine Neurotrophic Factor (CDNF)
QEAGGRPGAD CEVCKEFLNR FYKSLIDRGV NFSLDTIEKE LISFCLDTKG KENRLCYYLG ATKDAATKIL SEVTRPMSVH MPAMKICEKL KKLDSQICEL KYEKT
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS45:SG | 1:CYS56:CYS |
2 | disulfide | sing | 1:CYS14:SG | 1:CYS87:CYS |
3 | disulfide | sing | 1:CYS11:SG | 1:CYS98:CYS |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 84.9 % (1059 of 1248) | 88.7 % (582 of 656) | 78.6 % (381 of 485) | 89.7 % (96 of 107) |
Backbone | 82.7 % (516 of 624) | 94.4 % (201 of 213) | 72.2 % (223 of 309) | 90.2 % (92 of 102) |
Sidechain | 88.8 % (642 of 723) | 86.0 % (381 of 443) | 93.5 % (257 of 275) | 80.0 % (4 of 5) |
Aromatic | 73.7 % (56 of 76) | 92.1 % (35 of 38) | 55.3 % (21 of 38) | |
Methyl | 100.0 % (108 of 108) | 100.0 % (54 of 54) | 100.0 % (54 of 54) |
1. entity
QEAGGRPGAD CEVCKEFLNR FYKSLIDRGV NFSLDTIEKE LISFCLDTKG KENRLCYYLG ATKDAATKIL SEVTRPMSVH MPAMKICEKL KKLDSQICEL KYEKTSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Bruker Avance III - 800 MHz Using xyz-axis gradient 5 mm triple resonance probe.
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | CDNF | [U-100% 13C; U-100% 15N] | 0.7 mM | |
2 | D2O | [U-2H] | 10 % | |
3 | sodium azide | natural abundance | 5 mM | |
4 | MES | natural abundance | 20 mM | |
5 | sodium chloride | natural abundance | 150 mM | |
6 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18269_2lpn.nef |
Input source #2: Coordindates | 2lpn.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:11:CYS:SG | A:98:CYS:SG | oxidized, CA 54.758, CB 40.46 ppm | oxidized, CA 61.973, CB 48.586 ppm | 2.034 |
A:14:CYS:SG | A:87:CYS:SG | oxidized, CA 61.445, CB 41.219 ppm | oxidized, CA 61.06, CB 42.733 ppm | 2.032 |
A:45:CYS:SG | A:56:CYS:SG | oxidized, CA 59.236, CB 42.623 ppm | oxidized, CA 63.037, CB 41.905 ppm | 2.022 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL ----- KYEKT ||||| KYEKT
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 105 | 0 | 0 | 100.0 |
Content subtype: combined_18269_2lpn.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL ----- KYEKT ||||| KYEKT
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 656 | 574 | 87.5 |
13C chemical shifts | 485 | 360 | 74.2 |
15N chemical shifts | 112 | 98 | 87.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 213 | 200 | 93.9 |
13C chemical shifts | 210 | 105 | 50.0 |
15N chemical shifts | 102 | 90 | 88.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 443 | 374 | 84.4 |
13C chemical shifts | 275 | 255 | 92.7 |
15N chemical shifts | 10 | 8 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 57 | 57 | 100.0 |
13C chemical shifts | 57 | 57 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 38 | 35 | 92.1 |
13C chemical shifts | 38 | 19 | 50.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQI.EL ----- KYEKT ||||| KYEKT
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL |||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| || QEAG.RPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQI.EL ----- KYEKT ||||| KYEKT
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL |||||||||| || |||||||||||||||||||||||||||||||||||| || | | | | | | QEAGGRPGAD.EV.KEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKG.EN.L.....A............T...S....A............Q.... --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ----- KYEKT || KY --
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL ||||||||||||||||| ||||||||||||| |||| |||| |||||||||||| ||||||||||| ...........EVCKEFLNRFYKSLIDR.....LDTIEKELISFCL...GKEN.LCYY........TKILSEVTRPMS...PAMKICEKLKK --------10--------20--------30--------40--------50--------60--------70--------80--------90-- ----- KYEKT
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 QEAGGRPGADCEVCKEFLNRFYKSLIDRGVNFSLDTIEKELISFCLDTKGKENRLCYYLGATKDAATKILSEVTRPMSVHMPAMKICEKLKKLDSQICEL |||||||||||||||||| ||||||||||||||| ||||||||||| |||||||||||||| |||||||||||||||||| ...........EVCKEFLNRFYKSLIDRG...SLDTIEKELISFCLD.KGKENRLCYYL......ATKILSEVTRPMSV.MPAMKICEKLKKLDSQIC --------10--------20--------30--------40--------50--------60--------70--------80--------90-------- ----- KYEKT