TICAM-1 TIR domain structure
MESSSEQKFY NFVILHARAD EHIALRVREK LEALGVPDGA TFCEDFQVHG RGELSCLQDA IDHSAFIILL LTSNFDCRLS LHQVNQAMMS NLTRQGSPDC VIPFLPLESS PAQLSSDTAS LLSGLVRLDE HSQIFARKVA NTFKPHRLQA RKAMWRKEQD LEHHHHHH
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.3 % (1907 of 1960) | 98.3 % (1001 of 1018) | 95.7 % (731 of 764) | 98.3 % (175 of 178) |
Backbone | 99.3 % (989 of 996) | 99.4 % (334 of 336) | 99.4 % (495 of 498) | 98.8 % (160 of 162) |
Sidechain | 95.9 % (1080 of 1126) | 97.8 % (667 of 682) | 93.0 % (398 of 428) | 93.8 % (15 of 16) |
Aromatic | 73.5 % (119 of 162) | 84.0 % (68 of 81) | 62.5 % (50 of 80) | 100.0 % (1 of 1) |
Methyl | 100.0 % (182 of 182) | 100.0 % (91 of 91) | 100.0 % (91 of 91) |
1. TICAM1TIR
MESSSEQKFY NFVILHARAD EHIALRVREK LEALGVPDGA TFCEDFQVHG RGELSCLQDA IDHSAFIILL LTSNFDCRLS LHQVNQAMMS NLTRQGSPDC VIPFLPLESS PAQLSSDTAS LLSGLVRLDE HSQIFARKVA NTFKPHRLQA RKAMWRKEQD LEHHHHHHSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | 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 |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Varian INOVA - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 5.0, Details TICAM-1 TIR (387-545)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | TICAM-1 TIR | [U-99% 13C; U-99% 15N] | 0.5 mM | |
2 | AcOH Buffer | natural abundance | 20 mM | |
3 | DTT | natural abundance | 5 mM | |
4 | DSS | natural abundance | 0.02 mg/mL | |
5 | H20 | natural abundance | 90 % | |
6 | D20 | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18883_2m1x.nef |
Input source #2: Coordindates | 2m1x.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
--390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 --490-------500-------510-------520-------530-------540-------550--- VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH -------110-------120-------130-------140-------150-------160--------
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 168 | 0 | 0 | 100.0 |
Content subtype: combined_18883_2m1x.nef
Assigned chemical shifts
--390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC --490-------500-------510-------520-------530-------540-------550--- VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
392 | GLN | CD | 180.23 |
401 | HIS | HE2 | 10.94 |
401 | HIS | NE2 | 167.793 |
403 | ARG | HH12 | 6.695 |
403 | ARG | HH11 | 6.588 |
403 | ARG | HH21 | 6.588 |
403 | ARG | HH22 | 6.695 |
403 | ARG | CZ | 159.393 |
411 | ARG | CZ | 161.593 |
413 | ARG | HH11 | 6.762 |
413 | ARG | HH22 | 6.762 |
413 | ARG | CZ | 159.745 |
413 | ARG | NH2 | 72.63 |
432 | GLN | CD | 180.417 |
436 | ARG | CZ | 159.59 |
443 | GLN | CD | 180.139 |
459 | ASN | CG | 176.853 |
463 | ARG | CZ | 159.585 |
468 | GLN | CD | 179.703 |
470 | ASN | CG | 175.572 |
471 | GLN | CD | 179.846 |
476 | ASN | CG | 176.894 |
479 | ARG | HH11 | 6.656 |
479 | ARG | HH12 | 6.775 |
479 | ARG | HH22 | 6.914 |
479 | ARG | HH21 | 6.656 |
479 | ARG | CZ | 159.574 |
480 | GLN | CD | 180.268 |
498 | GLN | CD | 180.193 |
512 | ARG | HH12 | 6.884 |
512 | ARG | HH11 | 6.767 |
512 | ARG | HH21 | 6.767 |
512 | ARG | HH22 | 6.884 |
512 | ARG | CZ | 160.125 |
518 | GLN | CD | 180.255 |
522 | ARG | CZ | 159.721 |
526 | ASN | CG | 176.356 |
532 | ARG | CZ | 159.81 |
534 | GLN | CD | 180.007 |
536 | ARG | HH11 | 6.788 |
536 | ARG | HH22 | 6.788 |
536 | ARG | CZ | 159.778 |
541 | ARG | CZ | 159.639 |
544 | GLN | CD | 179.86 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 1018 | 996 | 97.8 |
13C chemical shifts | 764 | 725 | 94.9 |
15N chemical shifts | 189 | 184 | 97.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 336 | 332 | 98.8 |
13C chemical shifts | 336 | 331 | 98.5 |
15N chemical shifts | 162 | 158 | 97.5 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 682 | 664 | 97.4 |
13C chemical shifts | 428 | 394 | 92.1 |
15N chemical shifts | 27 | 26 | 96.3 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 95 | 95 | 100.0 |
13C chemical shifts | 95 | 95 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 81 | 67 | 82.7 |
13C chemical shifts | 80 | 47 | 58.8 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC --390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- --490-------500-------510-------520-------530-------540-------550--- VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQD --490-------500-------510-------520-------530-------540-----
Dihedral angle restraints
--390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- MESSSEQKFYNFVILHARADEHIALRVREKLEALGVPDGATFCEDFQVHGRGELSCLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLTRQGSPDC |||||||||||||||||||||||||||||| ||||| |||||||||||||||||||||||||||||||||||||| ||||| .......KFYNFVILHARADEHIALRVREKLEALGVP..ATFCE...........CLQDAIDHSAFIILLLTSNFDCRLSLHQVNQAMMSNLT..GSPDC --390-------400-------410-------420-------430-------440-------450-------460-------470-------480----- --490-------500-------510-------520-------530-------540-------550--- VIPFLPLESSPAQLSSDTASLLSGLVRLDEHSQIFARKVANTFKPHRLQARKAMWRKEQDLEHHHHHH ||||||||||||||||||||||| ||||| ||||||||||| |||||||||||||||| VIPFLPLESSPAQLSSDTASLLS..VRLDE.SQIFARKVANT..PHRLQARKAMWRKEQD --490-------500-------510-------520-------530-------540-----