Solution structure of rat P2X4 receptor head domain
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS7:SG | 1:CYS56:SG |
2 | disulfide | sing | 1:CYS17:SG | 1:CYS40:SG |
3 | disulfide | sing | 1:CYS23:SG | 1:CYS50:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.5 % (579 of 594) | 98.0 % (297 of 303) | 97.4 % (227 of 233) | 94.8 % (55 of 58) |
Backbone | 96.2 % (325 of 338) | 98.2 % (112 of 114) | 94.7 % (162 of 171) | 96.2 % (51 of 53) |
Sidechain | 97.1 % (302 of 311) | 96.8 % (183 of 189) | 99.1 % (116 of 117) | 60.0 % (3 of 5) |
Aromatic | 100.0 % (26 of 26) | 100.0 % (13 of 13) | 100.0 % (12 of 12) | 100.0 % (1 of 1) |
Methyl | 100.0 % (54 of 54) | 100.0 % (27 of 27) | 100.0 % (27 of 27) |
1. P2XHD
MQTQSTCPEI PDKTSICNSD ADCTPGSVDT HSSGVATGRC VPFNESVKTC EVAAWCPVSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
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 |
---|---|---|---|---|---|---|
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 297 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | protein | 0.5 (±0.2) mM |
2 | Urea | natural abundance | 50 mM | |
3 | sodium acetate | natural abundance | buffer | 10 mM |
4 | H2O | natural abundance | solvent | 90 % |
5 | D2O | [U-100% 2H] | solvent | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_11583_2rup.nef |
Input source #2: Coordindates | 2rup.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:116:CYS:SG | A:165:CYS:SG | oxidized, CA 53.895, CB 38.383 ppm | oxidized, CA 54.796, CB 44.424 ppm | 2.0 |
A:126:CYS:SG | A:149:CYS:SG | oxidized, CA 52.97, CB 48.452 ppm | oxidized, CA 55.574, CB 40.583 ppm | 2.119 |
A:132:CYS:SG | A:159:CYS:SG | oxidized, CA 53.098, CB 40.779 ppm | oxidized, CA 55.909, CB 37.082 ppm | 1.95 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
110-----120-------130-------140-------150-------160------- MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV --------10--------20--------30--------40--------50--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 58 | 0 | 0 | 100.0 |
Content subtype: combined_11583_2rup.nef
Assigned chemical shifts
110-----120-------130-------140-------150-------160------- MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 303 | 297 | 98.0 |
13C chemical shifts | 233 | 227 | 97.4 |
15N chemical shifts | 59 | 56 | 94.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 114 | 112 | 98.2 |
13C chemical shifts | 116 | 110 | 94.8 |
15N chemical shifts | 53 | 52 | 98.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 189 | 185 | 97.9 |
13C chemical shifts | 117 | 117 | 100.0 |
15N chemical shifts | 6 | 4 | 66.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 28 | 28 | 100.0 |
13C chemical shifts | 28 | 28 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 13 | 13 | 100.0 |
13C chemical shifts | 12 | 12 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
110-----120-------130-------140-------150-------160------- MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV ||||||||||||||||||||||||||| |||||||||||||||||||||||||||| MQTQSTCPEIPDKTSICNSDADCTPGS.DTHSSGVATGRCVPFNESVKTCEVAAWC 110-----120-------130-------140-------150-------160-----
Dihedral angle restraints
110-----120-------130-------140-------150-------160------- MQTQSTCPEIPDKTSICNSDADCTPGSVDTHSSGVATGRCVPFNESVKTCEVAAWCPV ||||||| ||||||||||||||||| |||||||||||||||||||||||||||||| MQTQSTC.EIPDKTSICNSDADCTP..VDTHSSGVATGRCVPFNESVKTCEVAAWCP 110-----120-------130-------140-------150-------160------