Structure of the cyclic nucleotide-binding homology domain of the hERG channel
MHHHHHHSSG VDLGTENLYF QSMRSLLQHC KPFRGATKGC LRALAMKFKT THAPPGDTLV HAGDLLTALY FISRGSIEIL RGDVVVAILG KNDIFGEPLN LYARPGKSNG DVRALTYCDL HKIHRDDLLE VLDMYPEFSD HFWSSLEITF NLRD
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 76.0 % (1361 of 1791) | 75.5 % (697 of 923) | 74.9 % (533 of 712) | 84.0 % (131 of 156) |
Backbone | 85.5 % (780 of 912) | 83.4 % (262 of 314) | 86.4 % (389 of 450) | 87.2 % (129 of 148) |
Sidechain | 69.0 % (705 of 1021) | 71.4 % (435 of 609) | 66.3 % (268 of 404) | 25.0 % (2 of 8) |
Aromatic | 23.3 % (42 of 180) | 38.9 % (35 of 90) | 6.7 % (6 of 89) | 100.0 % (1 of 1) |
Methyl | 87.4 % (152 of 174) | 88.5 % (77 of 87) | 86.2 % (75 of 87) |
1. the cyclic nucleotide-binding homology domain of the hERG channel
MHHHHHHSSG VDLGTENLYF QSMRSLLQHC KPFRGATKGC LRALAMKFKT THAPPGDTLV HAGDLLTALY FISRGSIEIL RGDVVVAILG KNDIFGEPLN LYARPGKSNG DVRALTYCDL HKIHRDDLLE VLDMYPEFSD HFWSSLEITF NLRDSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 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 | 0.1013291 |
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 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | the cyclic nucleotide-binding homology domain of the hERG channel | [U-100% 13C; U-100% 15N] | protein | 0.4 mM |
2 | sodium phosphate | natural abundance | buffer | 20 mM |
3 | sodium chloride | natural abundance | salt | 150 mM |
4 | DTT | natural abundance | 1 mM | |
5 | H2O | natural abundance | solvent | 90 % |
6 | D2O | [U-2H] | solvent | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25805_2n7g.nef |
Input source #2: Coordindates | 2n7g.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 | None |
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)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHSSGVDLGTENLYFQSMRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MHHHHHHSSGVDLGTENLYFQSMRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN -------110-------120-------130-------140-------150---- LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD |||||||||||||||||||||||||||||||||||||||||||||||||||||| LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 154 | 0 | 0 | 100.0 |
Content subtype: combined_25805_2n7g.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHSSGVDLGTENLYFQSMRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN ||||||| |||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| .......................RSLLQHC.PFRGATKGCLRALAMKFKTTHA.PGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN -------110-------120-------130-------140-------150---- LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD |||||||||||||||||||||||||||||||||||||||||||||||||||||| LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 923 | 687 | 74.4 |
13C chemical shifts | 712 | 508 | 71.3 |
15N chemical shifts | 165 | 125 | 75.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 314 | 259 | 82.5 |
13C chemical shifts | 308 | 254 | 82.5 |
15N chemical shifts | 148 | 123 | 83.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 609 | 428 | 70.3 |
13C chemical shifts | 404 | 254 | 62.9 |
15N chemical shifts | 17 | 2 | 11.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 91 | 79 | 86.8 |
13C chemical shifts | 91 | 78 | 85.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 90 | 27 | 30.0 |
13C chemical shifts | 89 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHSSGVDLGTENLYFQSMRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN ||||||| ||||||| |||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||| .......................RSLLQHC.PFRGATK.CLRALAMKFKTTHA.PGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN -------110-------120-------130-------140-------150---- LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD |||||||||||||||||||||||||||||||||||||||||||||||||||||| LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MHHHHHHSSGVDLGTENLYFQSMRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ......................MRSLLQHCKPFRGATKGCLRALAMKFKTTHAPPGDTLVHAGDLLTALYFISRGSIEILRGDVVVAILGKNDIFGEPLN --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-------140-------150---- LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLRD ||||||||||||||||||||||||||||||||||||||||||||||||||||| LYARPGKSNGDVRALTYCDLHKIHRDDLLEVLDMYPEFSDHFWSSLEITFNLR -------110-------120-------130-------140-------150---