Solution structure of Smoothened
SGLVPRGSHM VRRARCYPTS NATNTCFGSK LPYELSSLDL TDFHTEKELN DKLNDYYALK HVPKCWAAIQ PFLCAVFKPK CEKINGEDMV YLPSYEMCRI TMEPCRILYN TTFFPKFLRC NETLFPTK
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS16:SG | 1:CYS81:SG |
2 | disulfide | sing | 1:CYS26:SG | 1:CYS74:SG |
3 | disulfide | sing | 1:CYS65:SG | 1:CYS105:SG |
4 | disulfide | sing | 1:CYS98:SG | 1:CYS120:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 96.0 % (1485 of 1547) | 98.4 % (796 of 809) | 92.1 % (563 of 611) | 99.2 % (126 of 127) |
Backbone | 97.6 % (730 of 748) | 98.8 % (247 of 250) | 96.3 % (366 of 380) | 99.2 % (117 of 118) |
Sidechain | 95.2 % (879 of 923) | 98.2 % (549 of 559) | 90.4 % (321 of 355) | 100.0 % (9 of 9) |
Aromatic | 78.8 % (126 of 160) | 96.2 % (77 of 80) | 60.8 % (48 of 79) | 100.0 % (1 of 1) |
Methyl | 97.5 % (117 of 120) | 100.0 % (60 of 60) | 95.0 % (57 of 60) |
1. entity
SGLVPRGSHM VRRARCYPTS NATNTCFGSK LPYELSSLDL TDFHTEKELN DKLNDYYALK HVPKCWAAIQ PFLCAVFKPK CEKINGEDMV YLPSYEMCRI TMEPCRILYN TTFFPKFLRC NETLFPTKSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.101329 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.101329 |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | natural abundance | 200 mM | |
2 | acetic acid | [U-2H] | 10 mM | |
3 | H2O | natural abundance | 90 % | |
4 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_19354_2mah.nef |
Input source #2: Coordindates | 2mah.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:27:CYS:SG | A:92:CYS:SG | oxidized, CA 51.785, CB 38.246 ppm | oxidized, CA 53.804, CB 41.219 ppm | 1.989 |
A:37:CYS:SG | A:85:CYS:SG | oxidized, CA 55.634, CB 45.854 ppm | oxidized, CA 57.678, CB 39.396 ppm | 1.978 |
A:76:CYS:SG | A:116:CYS:SG | oxidized, CA 58.297, CB 38.803 ppm | oxidized, CA 54.06, CB 42.879 ppm | 1.97 |
A:109:CYS:SG | A:131:CYS:SG | oxidized, CA 58.737, CB 35.006 ppm | oxidized, CA 54.449, CB 34.958 ppm | 1.915 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 ------120-------130--------- TMEPCRILYNTTFFPKFLRCNETLFPTK |||||||||||||||||||||||||||| TMEPCRILYNTTFFPKFLRCNETLFPTK -------110-------120--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 128 | 0 | 0 | 100.0 |
Content subtype: combined_19354_2mah.nef
Assigned chemical shifts
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI ------120-------130--------- TMEPCRILYNTTFFPKFLRCNETLFPTK |||||||||||||||||||||||||||| TMEPCRILYNTTFFPKFLRCNETLFPTK
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 809 | 797 | 98.5 |
13C chemical shifts | 611 | 556 | 91.0 |
15N chemical shifts | 134 | 125 | 93.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 250 | 247 | 98.8 |
13C chemical shifts | 256 | 237 | 92.6 |
15N chemical shifts | 118 | 116 | 98.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 559 | 550 | 98.4 |
13C chemical shifts | 355 | 319 | 89.9 |
15N chemical shifts | 16 | 9 | 56.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 64 | 64 | 100.0 |
13C chemical shifts | 64 | 61 | 95.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 80 | 77 | 96.3 |
13C chemical shifts | 79 | 46 | 58.2 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI ||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .GLVPR.SHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI ------120-------130--------- TMEPCRILYNTTFFPKFLRCNETLFPTK |||||||||||||||||||||||||||| TMEPCRILYNTTFFPKFLRCNETLFPTK
Dihedral angle restraints
-------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- SGLVPRGSHMVRRARCYPTSNATNTCFGSKLPYELSSLDLTDFHTEKELNDKLNDYYALKHVPKCWAAIQPFLCAVFKPKCEKINGEDMVYLPSYEMCRI |||| ||||||||||||||||||||||| ||||||| ||||||||||||||||| |||||||||||||||| ||||||||||||||||||||| .GLVP....MVRRARCYPTSNATNTCFGSKLP.ELSSLDL....TEKELNDKLNDYYALKH.PKCWAAIQPFLCAVFK.KCEKINGEDMVYLPSYEMCRI -------20--------30--------40--------50--------60--------70--------80--------90-------100-------110- ------120-------130--------- TMEPCRILYNTTFFPKFLRCNETLFPTK ||| |||||| ||||| |||| TME.CRILYN.TFFPK..RCNE ------120-------130---