Direct Activation of the Executioner Domain of MLKL by a Select Repertoire of Inositol Phosphates
MENLKHIITL GQVIHKRCEE MKYCKKQCRR LGHRVLGLIK PLEMLQDQGK RSVPSEKLTT AMNRFKAALE EANGEIEKFS NRSNICRFLT ASQDKILFKD VNRKLSDVWK ELSLLLQVEQ RMPVSPISQG ASWAQEDQQD ADEDRRAFQM LRRDNE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.3 % (1850 of 1901) | 97.1 % (983 of 1012) | 97.1 % (695 of 716) | 99.4 % (172 of 173) |
Backbone | 99.0 % (919 of 928) | 99.0 % (311 of 314) | 98.9 % (457 of 462) | 99.3 % (151 of 152) |
Sidechain | 96.2 % (1080 of 1123) | 96.3 % (672 of 698) | 95.8 % (387 of 404) | 100.0 % (21 of 21) |
Aromatic | 87.2 % (82 of 94) | 100.0 % (47 of 47) | 73.3 % (33 of 45) | 100.0 % (2 of 2) |
Methyl | 98.1 % (151 of 154) | 97.4 % (75 of 77) | 98.7 % (76 of 77) |
1. entity 1
MENLKHIITL GQVIHKRCEE MKYCKKQCRR LGHRVLGLIK PLEMLQDQGK RSVPSEKLTT AMNRFKAALE EANGEIEKFS NRSNICRFLT ASQDKILFKD VNRKLSDVWK ELSLLLQVEQ RMPVSPISQG ASWAQEDQQD ADEDRRAFQM LRRDNESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 500 uM |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | internal | indirect | 0.1013291 |
Bruker AvanceII - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 500 uM |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 500 uM |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 500 uM |
Bruker AvanceIII - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 6.8, Details 500 uM [U-13C; U-15N] protein, 90% H2O/10% D2O
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity_1 | [U-13C; U-15N] | 500 uM |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_30458_6d74.nef |
Input source #2: Coordindates | 6d74.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 | None |
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)
NoneNon-standard residues
NoneSequence alignments
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 0-------110-------120-------130-------140-------150------ DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE -------110-------120-------130-------140-------150-------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 157 | 0 | 0 | 100.0 |
Content subtype: combined_30458_6d74.nef
Assigned chemical shifts
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .MENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK 0-------110-------120-------130-------140-------150------ DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1015 | 990 | 97.5 |
13C chemical shifts | 718 | 696 | 96.9 |
15N chemical shifts | 188 | 174 | 92.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 317 | 313 | 98.7 |
13C chemical shifts | 314 | 310 | 98.7 |
15N chemical shifts | 153 | 151 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 698 | 677 | 97.0 |
13C chemical shifts | 404 | 386 | 95.5 |
15N chemical shifts | 35 | 23 | 65.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 83 | 83 | 100.0 |
13C chemical shifts | 83 | 82 | 98.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 47 | 100.0 |
13C chemical shifts | 45 | 33 | 73.3 |
15N chemical shifts | 2 | 2 | 100.0 |
Distance restraints
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK |||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||| |||| .MENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGK.SVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQD.ILFK 0-------110-------120-------130-------140-------150------ DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK |||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||||||||||||||||||||||||| |||| .MENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGK.SVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQD.ILFK 0-------110-------120-------130-------140-------150------ DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE
0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 GMENLKHIITLGQVIHKRCEEMKYCKKQCRRLGHRVLGLIKPLEMLQDQGKRSVPSEKLTTAMNRFKAALEEANGEIEKFSNRSNICRFLTASQDKILFK |||||||||||||||||| |||||||||||||||| ||| || ||||||||||||||||||||||||| |||||||| | | ..ENLKHIITLGQVIHKRCE.....KKQCRRLGHRVLGLIK.LEM.QD.......SEKLTTAMNRFKAALEEANGEIEKF...SNICRFLT......L.K 0--------10--------20--------30--------40--------50--------60--------70--------80--------90-------10 0-------110-------120-------130-------140-------150------ DVNRKLSDVWKELSLLLQVEQRMPVSPISQGASWAQEDQQDADEDRRAFQMLRRDNE |||||||||||||||||||| |||||||||||||||| DVNRKLSDVWKELSLLLQVE...............QEDQQDADEDRRAFQM 0-------110-------120-------130-------140-------150