Solution structure of esophageal cancer-related gene 2
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | disulfide | sing | 1:CYS13:SG | 1:CYS48:SG |
2 | disulfide | sing | 1:CYS26:SG | 1:CYS45:SG |
3 | disulfide | sing | 1:CYS34:SG | 1:CYS66:SG |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 98.6 % (730 of 740) | 99.0 % (378 of 382) | 98.3 % (289 of 294) | 98.4 % (63 of 64) |
Backbone | 99.0 % (382 of 386) | 99.2 % (130 of 131) | 99.0 % (192 of 194) | 98.4 % (60 of 61) |
Sidechain | 98.6 % (410 of 416) | 98.8 % (248 of 251) | 98.1 % (159 of 162) | 100.0 % (3 of 3) |
Aromatic | 93.1 % (54 of 58) | 93.1 % (27 of 29) | 93.1 % (27 of 29) | |
Methyl | 100.0 % (68 of 68) | 100.0 % (34 of 34) | 100.0 % (34 of 34) |
1. esophageal cancer-related gene 2
SEAASLSPKK VDCSIYKKYP VVAIPCPITY LPVCGSDYIT YGNECHLCTE SLKSNGRVQF LHDGSCSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | 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 | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
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 |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | na | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | na | indirect | 0.1013291 |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker DMX - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 293 K, pH 5.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | sodium acetate | [U-2H] | 50 mM | |
2 | potassium chloride | natural abundance | 100 mM | |
3 | DSS | natural abundance | 0.01 % | |
4 | sodium azide | natural abundance | 0.01 % | |
5 | EC-RG2 | [U-13C; U-15N] | 0.5 ~ 1.0 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17719_2leo.nef |
Input source #2: Coordindates | 2leo.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:32:CYS:SG | A:67:CYS:SG | oxidized, CA 53.4, CB 33.4 ppm | oxidized, CA 56.2, CB 35.1 ppm | 2.031 |
A:45:CYS:SG | A:64:CYS:SG | oxidized, CA 49.9, CB 35.4 ppm | oxidized, CA 60.1, CB 35.4 ppm | 2.034 |
A:53:CYS:SG | A:85:CYS:SG | oxidized, CA 54.5, CB 39.3 ppm | oxidized, CA 56.2, CB 38.9 ppm | 2.02 |
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----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC --------10--------20--------30--------40--------50--------60------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 66 | 0 | 0 | 100.0 |
Content subtype: combined_17719_2leo.nef
Assigned chemical shifts
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 382 | 378 | 99.0 |
13C chemical shifts | 294 | 289 | 98.3 |
15N chemical shifts | 65 | 64 | 98.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 131 | 130 | 99.2 |
13C chemical shifts | 132 | 130 | 98.5 |
15N chemical shifts | 61 | 60 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 251 | 248 | 98.8 |
13C chemical shifts | 162 | 159 | 98.1 |
15N chemical shifts | 4 | 4 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 34 | 34 | 100.0 |
13C chemical shifts | 34 | 34 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 29 | 27 | 93.1 |
13C chemical shifts | 29 | 27 | 93.1 |
Covalent bonds
Distance restraints
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC ||||||||| | |||||||||||||||||||||||||||||||||||||||| |||||||||| ..AASLSPKKV.C.IYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKS..RVQFLHDGSC
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC ||||| ||| |||||||||||||||||||||| ||||||||||||||||||||||||||||| ..AASLS.KKV..SIYKKYPVVAIPCPITYLPVCG.DYITYGNECHLCTESLKSNGRVQFLHDGS 20-------30--------40--------50--------60--------70--------80----
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC
Dihedral angle restraints
20-------30--------40--------50--------60--------70--------80----- SEAASLSPKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDGSC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .......PKKVDCSIYKKYPVVAIPCPITYLPVCGSDYITYGNECHLCTESLKSNGRVQFLHDG 20-------30--------40--------50--------60--------70--------80---