Solution structure of the RING domain of the E3 ubiquitin ligase HRD1
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | na | sing | 1:CYS15:SG | 2:ZN1:ZN |
2 | na | sing | 1:CYS18:SG | 2:ZN1:ZN |
3 | na | sing | 1:HIS48:ND1 | 2:ZN1:ZN |
4 | na | sing | 1:CYS51:SG | 2:ZN1:ZN |
5 | na | sing | 1:CYS43:SG | 2:ZN1:ZN |
6 | na | sing | 1:HIS45:ND1 | 2:ZN1:ZN |
7 | na | sing | 1:CYS62:SG | 2:ZN1:ZN |
8 | na | sing | 1:CYS65:SG | 2:ZN1:ZN |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.3 % (837 of 937) | 88.2 % (439 of 498) | 94.0 % (329 of 350) | 77.5 % (69 of 89) |
Backbone | 94.3 % (432 of 458) | 93.5 % (144 of 154) | 96.1 % (222 of 231) | 90.4 % (66 of 73) |
Sidechain | 86.3 % (478 of 554) | 85.8 % (295 of 344) | 92.8 % (180 of 194) | 18.8 % (3 of 16) |
Aromatic | 95.7 % (44 of 46) | 100.0 % (23 of 23) | 90.5 % (19 of 21) | 100.0 % (2 of 2) |
Methyl | 97.2 % (70 of 72) | 100.0 % (36 of 36) | 94.4 % (34 of 36) |
1. entity 1
GAEQLQNSAN DDNICIICMD ELIHSPNQQT WKNKNKKPKR LPCGHILHLS CLKNWMERSQ TCPICRLPVF DEKGNVVQSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
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 | 0.1013291 |
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 | 0.1013291 |
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 | 0.1013291 |
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 | 0.1013291 |
Bruker Avance - 950 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 950 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Bruker Avance - 700 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0, Details 0.8 mM [U-98% 13C; U-98% 15N] E3 ubiquitin ligase Hrd1, 95% H2O/5% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | E3 ubiquitin ligase Hrd1 | [U-98% 13C; U-98% 15N] | 0.8 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_34217_6f98.nef |
Input source #2: Coordindates | 6f98.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 (Ã…) |
---|---|---|---|---|
1:15:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:18:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:43:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:45:HIS:ND1 | 2:2:ZN:ZN | unknown | unknown | n/a |
1:48:HIS:ND1 | 2:1:ZN:ZN | unknown | unknown | n/a |
1:51:CYS:SG | 2:1:ZN:ZN | unknown | unknown | n/a |
1:62:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
1:65:CYS:SG | 2:2:ZN:ZN | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | ZN | ZINC ION | None |
B | 2 | ZN | ZINC ION | None |
Sequence alignments
---340-------350-------360-------370-------380-------390-------400-------410-- GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ --------10--------20--------30--------40--------50--------60--------70--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 78 | 0 | 0 | 100.0 |
Content subtype: combined_34217_6f98.nef
Assigned chemical shifts
---340-------350-------360-------370-------380-------390-------400-------410-- GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ ||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||| GAEQLQNSANDDNICIICMDELIHSPNQQTW..KNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
358 | HIS | NE2 | 180.844 |
379 | HIS | ND1 | 220.003 |
379 | HIS | NE2 | 170.274 |
382 | HIS | ND1 | 227.77 |
382 | HIS | NE2 | 169.739 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 498 | 437 | 87.8 |
13C chemical shifts | 350 | 328 | 93.7 |
15N chemical shifts | 92 | 68 | 73.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 154 | 144 | 93.5 |
13C chemical shifts | 156 | 149 | 95.5 |
15N chemical shifts | 73 | 66 | 90.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 344 | 293 | 85.2 |
13C chemical shifts | 194 | 179 | 92.3 |
15N chemical shifts | 19 | 2 | 10.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 38 | 38 | 100.0 |
13C chemical shifts | 38 | 36 | 94.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 23 | 23 | 100.0 |
13C chemical shifts | 21 | 19 | 90.5 |
15N chemical shifts | 2 | 2 | 100.0 |
Covalent bonds
Distance restraints
---340-------350-------360-------370-------380-------390-------400-------410-- GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ ||||| |||||||||||||||||| |||| ||||||||||||||||||||||||||||||||||||||||||||| .AEQLQ.SANDDNICIICMDELIHS..QQTW..KNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ
Dihedral angle restraints
---340-------350-------360-------370-------380-------390-------400-------410-- GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRLPCGHILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ ||||||||||||||||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||| GAEQLQNSANDDNICIICMDELIHSPNQQTWKNKNKKPKRL...HILHLSCLKNWMERSQTCPICRLPVFDEKGNVVQ