Structure of Pleiotrophin
GKKEKPEKKV KKSDCGEWQW SVCVPTSGDC GLGTREGTRT GAECKQTMKT QRCKIPCNWK KQFGAECKYQ FQAWGECDLN TALKTRTGSL KRALHNAECQ KTVTISKPCG KLTKPKPQAE SKKKKKEGKK QEKMLD
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS15:SG | 1:CYS44:SG |
2 | disulfide | sing | 1:CYS23:SG | 1:CYS53:SG |
3 | disulfide | sing | 1:CYS30:SG | 1:CYS57:SG |
4 | disulfide | sing | 1:CYS67:SG | 1:CYS99:SG |
5 | disulfide | sing | 1:CYS77:SG | 1:CYS109:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.7 % (1251 of 1632) | 66.2 % (581 of 877) | 89.0 % (542 of 609) | 87.7 % (128 of 146) |
Backbone | 93.0 % (748 of 804) | 89.9 % (250 of 278) | 94.7 % (375 of 396) | 94.6 % (123 of 130) |
Sidechain | 65.5 % (624 of 952) | 55.4 % (332 of 599) | 85.2 % (287 of 337) | 31.3 % (5 of 16) |
Aromatic | 77.5 % (62 of 80) | 77.5 % (31 of 40) | 75.0 % (27 of 36) | 100.0 % (4 of 4) |
Methyl | 91.1 % (82 of 90) | 91.1 % (41 of 45) | 91.1 % (41 of 45) |
1. PTN
GKKEKPEKKV KKSDCGEWQW SVCVPTSGDC GLGTREGTRT GAECKQTMKT QRCKIPCNWK KQFGAECKYQ FQAWGECDLN TALKTRTGSL KRALHNAECQ KTVTISKPCG KLTKPKPQAE SKKKKKEGKK QEKMLDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | 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 |
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 - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | PTN | [U-100% 13C; U-100% 15N] | 0.6 (±0.05) mM | |
2 | D2O | natural abundance | 10 % | |
3 | MES | natural abundance | 10 mM | |
4 | sodium chloride | natural abundance | 150 mM | |
5 | H2O | natural abundance | 90 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25762_2n6f.nef |
Input source #2: Coordindates | 2n6f.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 (Ã…) |
---|---|---|---|---|
A:15:CYS:SG | A:44:CYS:SG | oxidized, CA 55.413, CB 43.497 ppm | oxidized, CA 55.287, CB 41.215 ppm | 2.039 |
A:23:CYS:SG | A:53:CYS:SG | oxidized, CA 56.598, CB 42.166 ppm | oxidized, CA 54.574, CB 47.178 ppm | 2.028 |
A:30:CYS:SG | A:57:CYS:SG | oxidized, CA 56.06, CB 47.9 ppm | oxidized, CA 54.49, CB 43.09 ppm | 2.031 |
A:67:CYS:SG | A:99:CYS:SG | oxidized, CA 53.3, CB 41.122 ppm | oxidized, CA 53.985, CB 44.177 ppm | 2.03 |
A:77:CYS:SG | A:109:CYS:SG | oxidized, CA 56.706, CB 41.056 ppm | oxidized, CA 55.95, CB 44.62 ppm | 2.025 |
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 GKKEKPEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GKKEKPEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ -------110-------120-------130------ KTVTISKPCGKLTKPKPQAESKKKKKEGKKQEKMLD |||||||||||||||||||||||||||||||||||| KTVTISKPCGKLTKPKPQAESKKKKKEGKKQEKMLD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 136 | 0 | 0 | 100.0 |
Content subtype: combined_25762_2n6f.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GKKEKPEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ || ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GK...PEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ -------110-------120-------130------ KTVTISKPCGKLTKPKPQAESKKKKKEGKKQEKMLD |||||||||||||||||||||| |||||||||||| KTVTISKPCGKLTKPKPQAESK..KKEGKKQEKMLD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 609 | 533 | 87.5 |
1H chemical shifts | 877 | 540 | 61.6 |
15N chemical shifts | 151 | 127 | 84.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 272 | 252 | 92.6 |
1H chemical shifts | 278 | 248 | 89.2 |
15N chemical shifts | 130 | 122 | 93.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 337 | 281 | 83.4 |
1H chemical shifts | 599 | 292 | 48.7 |
15N chemical shifts | 21 | 5 | 23.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 47 | 41 | 87.2 |
1H chemical shifts | 47 | 40 | 85.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
13C chemical shifts | 36 | 25 | 69.4 |
1H chemical shifts | 40 | 29 | 72.5 |
15N chemical shifts | 4 | 4 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GKKEKPEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ |||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||| .....PEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKI..NWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ -------110-------120-------130------ KTVTISKPCGKLTKPKPQAESKKKKKEGKKQEKMLD |||||| ||||||||||||||| ||| ||||||| KTVTIS.PCGKLTKPKPQAESK...KEG.KQEKMLD
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GKKEKPEKKVKKSDCGEWQWSVCVPTSGDCGLGTREGTRTGAECKQTMKTQRCKIPCNWKKQFGAECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ ||||||||||||| ||||||||||||||| ||||||||||||| |||||||||||||||||||||||||||||||||||| ............SDCGEWQWSVCVP....CGLGTREGTRTGAEC..TMKTQRCKIPCNW.....AECKYQFQAWGECDLNTALKTRTGSLKRALHNAECQ --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130------ KTVTISKPCGKLTKPKPQAESKKKKKEGKKQEKMLD |||||||| KTVTISKP --------