NMR structure analysis of a BMP receptor
GPEDTLPFLK CYCSGHCPDD AINNTCITNG HCFAIIEEDD QGETTLASGC MKYEGSDFQC KDSPKAQLRR TIECCRTNLC NQYLQPTLPP VVIGPFFDGS IR
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 89.5 % (1020 of 1140) | 91.2 % (542 of 594) | 86.0 % (380 of 442) | 94.2 % (98 of 104) |
Backbone | 94.1 % (561 of 596) | 95.6 % (195 of 204) | 93.3 % (278 of 298) | 93.6 % (88 of 94) |
Sidechain | 86.5 % (552 of 638) | 89.0 % (347 of 390) | 81.9 % (195 of 238) | 100.0 % (10 of 10) |
Aromatic | 22.0 % (18 of 82) | 43.9 % (18 of 41) | 0.0 % (0 of 41) | |
Methyl | 96.6 % (85 of 88) | 95.5 % (42 of 44) | 97.7 % (43 of 44) |
1. Bone Morphogenetic Protein Receptor Type IA
GPEDTLPFLK CYCSGHCPDD AINNTCITNG HCFAIIEEDD QGETTLASGC MKYEGSDFQC KDSPKAQLRR TIECCRTNLC NQYLQPTLPP VVIGPFFDGS IRSolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bone Morphogenetic Protein Receptor Type IA | [U-99% 15N] | 1.1 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % | |
4 | potassium phosphate | natural abundance | 10 mM | |
5 | sodium azide | natural abundance | 0.2 w/v |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | protons | 0.0 ppm | external | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | TSP | protons | 0.0 ppm | external | indirect | 0.2514495 |
1H | TSP | protons | 0.0 ppm | external | direct | 1.0 |
15N | TSP | protons | 0.0 ppm | external | indirect | 0.1013291 |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bone Morphogenetic Protein Receptor Type IA | [U-99% 15N] | 1.1 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % | |
4 | potassium phosphate | natural abundance | 10 mM | |
5 | sodium azide | natural abundance | 0.2 w/v |
Bruker Avance - 900 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker Avance - 900 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker Avance - 900 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | Bone Morphogenetic Protein Receptor Type IA | [U-99% 15N] | 1.1 mM | |
2 | H2O | natural abundance | 95 % | |
3 | D2O | natural abundance | 5 % | |
4 | potassium phosphate | natural abundance | 10 mM | |
5 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker Avance - 900 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker Avance - 900 MHz equipped with cryo probe
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Bruker DMX - 750 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3, Details pH 6.3
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
6 | Bone Morphogenetic Protein Receptor Type IA | [U-94% 13C; U-98% 15N] | 0.5 mM | |
7 | H2O | natural abundance | 95 % | |
8 | D2O | natural abundance | 5 % | |
9 | potassium phosphate | natural abundance | 10 mM | |
10 | sodium azide | natural abundance | 0.2 w/v |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_15956_2k3g.nef |
Input source #2: Coordindates | 2k3g.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:38:CYS:SG | A:59:CYS:SG | oxidized, CA 51.95, CB 41.36 ppm | oxidized, CA 52.34, CB 36.95 ppm | 1.988 |
A:40:CYS:SG | A:44:CYS:SG | oxidized, CA 53.85, CB 48.92 ppm | unknown | 2.021 |
A:53:CYS:SG | A:77:CYS:SG | oxidized, CA 52.56, CB 48.65 ppm | oxidized, CA 60.03, CB 46.1 ppm | 2.026 |
A:87:CYS:SG | A:101:CYS:SG | oxidized, CA 56.81, CB 40.78 ppm | oxidized, CA 55.01, CB 45.32 ppm | 2.023 |
A:102:CYS:SG | A:107:CYS:SG | oxidized, CA 56.18, CB 46.09 ppm | oxidized, CA 58.37, CB 46.09 ppm | 2.021 |
Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--30-------40--------50--------60--------70--------80--------90-------100-------110-------120------- GPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -- IR || IR --
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 102 | 0 | 0 | 100.0 |
Content subtype: combined_15956_2k3g.nef
Assigned chemical shifts
--30-------40--------50--------60--------70--------80--------90-------100-------110-------120------- GPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS ||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .PEDTLPFLKCYCS.HCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS -- IR || IR
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 594 | 540 | 90.9 |
13C chemical shifts | 442 | 379 | 85.7 |
15N chemical shifts | 108 | 101 | 93.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 204 | 194 | 95.1 |
13C chemical shifts | 204 | 185 | 90.7 |
15N chemical shifts | 94 | 87 | 92.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 390 | 346 | 88.7 |
13C chemical shifts | 238 | 194 | 81.5 |
15N chemical shifts | 14 | 14 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 45 | 43 | 95.6 |
13C chemical shifts | 45 | 43 | 95.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 18 | 43.9 |
13C chemical shifts | 41 | 0 | 0.0 |
Covalent bonds
Distance restraints
--30-------40--------50--------60--------70--------80--------90-------100-------110-------120------- GPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS |||||||||||||| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GPEDTLPFLKCYCS.HCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS -- IR || IR
Dihedral angle restraints
--30-------40--------50--------60--------70--------80--------90-------100-------110-------120------- GPEDTLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKYEGSDFQCKDSPKAQLRRTIECCRTNLCNQYLQPTLPPVVIGPFFDGS | ||||||||||||||||||||||||||||||||||||||||||||||||| | | |||||||||||||||||||||||| | .P..TLPFLKCYCSGHCPDDAINNTCITNGHCFAIIEEDDQGETTLASGCMKY.....Q....P...LRRTIECCRTNLCNQYLQPTLPPV...P..... -- IR || IR