Ca-S100A1 interacting with TRTK12
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 82.3 % (1015 of 1234) | 85.7 % (546 of 637) | 78.2 % (376 of 481) | 80.2 % (93 of 116) |
Backbone | 89.5 % (564 of 630) | 92.1 % (198 of 215) | 88.1 % (273 of 310) | 88.6 % (93 of 105) |
Sidechain | 76.7 % (540 of 704) | 82.5 % (348 of 422) | 70.8 % (192 of 271) | 0.0 % (0 of 11) |
Aromatic | 10.0 % (10 of 100) | 14.0 % (7 of 50) | 6.3 % (3 of 48) | 0.0 % (0 of 2) |
Methyl | 89.3 % (109 of 122) | 95.1 % (58 of 61) | 83.6 % (51 of 61) |
1. S100A1
GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS2. TRTK12
TRTKIDWNKI LSSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Bruker Avance - 800 MHz with cryoprobe
State anisotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 7.2
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | D2O | natural abundance | 10 % | |
2 | H2O | natural abundance | 90 % | |
3 | CALCIUM ION | natural abundance | 10 mM | |
4 | DTT | natural abundance | 10 mM | |
5 | TRIS | natural abundance | 10 mM | |
6 | sodium chloride | natural abundance | 25 mM | |
7 | entity_1 | [U-100% 13C; U-100% 15N] | 500 uM | |
8 | entity_2 | natural abundance | 1500 uM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_16050_2kbm.nef |
Input source #2: Coordindates | 2kbm.cif |
Diamagnetism of the molecular assembly | False (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…) |
---|---|---|---|---|
3:19:SER:O | 5:1:CA:CA | unknown | unknown | n/a |
3:24:ASP:N | 5:1:CA:CA | unknown | unknown | n/a |
3:24:ASP:O | 5:1:CA:CA | unknown | unknown | n/a |
3:27:LYS:O | 5:1:CA:CA | unknown | unknown | n/a |
3:32:GLU:OE2 | 5:1:CA:CA | unknown | unknown | n/a |
3:62:ASP:OD2 | 5:2:CA:CA | unknown | unknown | n/a |
3:66:ASP:OD1 | 5:2:CA:CA | unknown | unknown | n/a |
3:68:GLU:O | 5:2:CA:CA | unknown | unknown | n/a |
3:73:GLU:OE2 | 5:2:CA:CA | unknown | unknown | n/a |
4:19:SER:O | 5:3:CA:CA | unknown | unknown | n/a |
4:24:ASP:N | 5:3:CA:CA | unknown | unknown | n/a |
4:24:ASP:O | 5:3:CA:CA | unknown | unknown | n/a |
4:27:LYS:O | 5:3:CA:CA | unknown | unknown | n/a |
4:32:GLU:OE2 | 5:3:CA:CA | unknown | unknown | n/a |
4:62:ASP:OD2 | 5:4:CA:CA | unknown | unknown | n/a |
4:66:ASP:OD1 | 5:4:CA:CA | unknown | unknown | n/a |
4:68:GLU:O | 5:4:CA:CA | unknown | unknown | n/a |
4:73:GLU:OE2 | 5:4:CA:CA | unknown | unknown | n/a |
3:32:GLU:OE1 | 5:1:CA:CA | unknown | unknown | n/a |
3:62:ASP:OD1 | 5:2:CA:CA | unknown | unknown | n/a |
3:73:GLU:OE1 | 5:2:CA:CA | unknown | unknown | n/a |
4:32:GLU:OE1 | 5:3:CA:CA | unknown | unknown | n/a |
4:62:ASP:OD1 | 5:4:CA:CA | unknown | unknown | n/a |
4:73:GLU:OE1 | 5:4:CA:CA | unknown | unknown | n/a |
3:61:LEU:O | 5:2:CA:CA | unknown | unknown | n/a |
4:61:LEU:O | 5:4:CA:CA | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
C | 1 | CA | CALCIUM ION | None |
C | 2 | CA | CALCIUM ION | None |
C | 3 | CA | CALCIUM ION | None |
C | 4 | CA | CALCIUM ION | None |
Sequence alignments
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
X | X | 12 | 0 | 0 | 100.0 |
Y | Y | 12 | 0 | 0 | 100.0 |
A | A | 93 | 0 | 0 | 100.0 |
B | B | 93 | 0 | 0 | 100.0 |
Content subtype: combined_16050_2kbm.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS
--------10-- TRTKIDWNKILS |||||||||||| TRTKIDWNKILS
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 555 | 481 | 86.7 |
13C chemical shifts | 421 | 369 | 87.6 |
15N chemical shifts | 102 | 93 | 91.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 191 | 187 | 97.9 |
13C chemical shifts | 186 | 182 | 97.8 |
15N chemical shifts | 93 | 93 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 364 | 294 | 80.8 |
13C chemical shifts | 235 | 187 | 79.6 |
15N chemical shifts | 9 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 55 | 53 | 96.4 |
13C chemical shifts | 55 | 53 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 44 | 0 | 0.0 |
13C chemical shifts | 43 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 82 | 64 | 78.0 |
13C chemical shifts | 60 | 0 | 0.0 |
15N chemical shifts | 15 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 24 | 12 | 50.0 |
13C chemical shifts | 24 | 0 | 0.0 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 58 | 52 | 89.7 |
13C chemical shifts | 36 | 0 | 0.0 |
15N chemical shifts | 3 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 8 | 8 | 100.0 |
13C chemical shifts | 8 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 6 | 4 | 66.7 |
13C chemical shifts | 5 | 0 | 0.0 |
15N chemical shifts | 1 | 0 | 0.0 |
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .SELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS
--------10-- TRTKIDWNKILS |||||||||||| TRTKIDWNKILS
--------10-- TRTKIDWNKILS |||||||||||| TRTKIDWNKILS
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS ||||||||||||||||||||| ||||||||||||||||||||| || |||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGK.GDKYKLSKKELKDLLQTELSS..DV..DADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWE --------10--------20--------30--------40--------50--------60--------70--------80--------90-
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS ||||||||||||||||||||| ||||||||||||||||||||| || |||||||||||||||||||||||||||||||||||||||||| GSELETAMETLINVFHAHSGK.GDKYKLSKKELKDLLQTELSS..DV..DADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWE --------10--------20--------30--------40--------50--------60--------70--------80--------90-
--------10-- TRTKIDWNKILS ||||||| .....DWNKILS
--------10-- TRTKIDWNKILS ||||||| .....DWNKILS
RDC restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS ||||||||||||||||||||| ||||||||||||||||||| ||| || |||||||||||||||||||||||||||| ||||| || .SELETAMETLINVFHAHSGKE.DKYKLSKKELKDLLQTELS.FLD.QK..DAVDKIMKELDENGDGEVDFQEFVVLVA.LTVAC.....EN --------10--------20--------30--------40--------50--------60--------70--------80--------90--
--------10--------20--------30--------40--------50--------60--------70--------80--------90--- GSELETAMETLINVFHAHSGKEGDKYKLSKKELKDLLQTELSSFLDVQKDADAVDKIMKELDENGDGEVDFQEFVVLVAALTVACNNFFWENS ||||||||||||||||||||| ||||||||||||||||||| ||| || |||||||||||||||||||||||||||| ||||| || .SELETAMETLINVFHAHSGKE.DKYKLSKKELKDLLQTELS.FLD.QK..DAVDKIMKELDENGDGEVDFQEFVVLVA.LTVAC.....EN --------10--------20--------30--------40--------50--------60--------70--------80--------90--