Post-translational S-nitrosylation is an endogenous factor fine-tuning human S100A1 protein properties
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAXNNFFW ENS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.2 % (961 of 1066) | 97.6 % (536 of 549) | 78.4 % (326 of 416) | 98.0 % (99 of 101) |
Backbone | 82.8 % (457 of 552) | 96.8 % (184 of 190) | 67.8 % (183 of 270) | 97.8 % (90 of 92) |
Sidechain | 98.3 % (590 of 600) | 98.1 % (352 of 359) | 98.7 % (229 of 232) | 100.0 % (9 of 9) |
Aromatic | 100.0 % (86 of 86) | 100.0 % (43 of 43) | 100.0 % (42 of 42) | 100.0 % (1 of 1) |
Methyl | 100.0 % (106 of 106) | 100.0 % (53 of 53) | 100.0 % (53 of 53) |
1. S100A1 with post-translational S-nitrosylation, strand 1
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD VDAVDKVMKE LDENGDGEVD FQEYVVLVAA LTVAXNNFFW ENSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
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 |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | S100A1_pt | [U-98% 13C; U-98% 15N] | 0.8 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % | |
4 | sodium chloride | natural abundance | 150 mM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_18088_2llt.nef |
Input source #2: Coordindates | 2llt.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…) |
---|---|---|---|---|
1:84:ALA:C | 1:85:SNC:N | unknown | unknown | n/a |
1:85:SNC:C | 1:86:ASN:N | unknown | unknown | n/a |
2:84:ALA:C | 2:85:SNC:N | unknown | unknown | n/a |
2:85:SNC:C | 2:86:ASN:N | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
A | 85 | SNC | S-NITROSO-CYSTEINE | Coordinates |
B | 85 | SNC | S-NITROSO-CYSTEINE | Assigned chemical shifts, Coordinates |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 93 | 0 | 0 | 100.0 |
B | B | 93 | 0 | 0 | 100.0 |
Content subtype: combined_18088_2llt.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS
Comp_index_ID | Comp_ID |
---|---|
85 | SNC |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 549 | 541 | 98.5 |
13C chemical shifts | 416 | 321 | 77.2 |
15N chemical shifts | 101 | 99 | 98.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 190 | 188 | 98.9 |
13C chemical shifts | 184 | 92 | 50.0 |
15N chemical shifts | 92 | 90 | 97.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 359 | 353 | 98.3 |
13C chemical shifts | 232 | 229 | 98.7 |
15N chemical shifts | 9 | 9 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 55 | 55 | 100.0 |
13C chemical shifts | 55 | 55 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 43 | 43 | 100.0 |
13C chemical shifts | 42 | 42 | 100.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVA.NNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVAXNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| |||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKELLQTELSGFLDAQKDVDAVDKVMKELDENGDGEVDFQEYVVLVAALTVA.NNFFWENS