NMR structure of FOXO3a transactivation domains (CR2C-CR3) in complex with CBP KIX domain (2l3b conformation)
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 85.7 % (1347 of 1572) | 86.4 % (710 of 822) | 84.5 % (511 of 605) | 86.9 % (126 of 145) |
Backbone | 86.4 % (715 of 828) | 83.4 % (241 of 289) | 88.6 % (357 of 403) | 86.0 % (117 of 136) |
Sidechain | 86.4 % (751 of 869) | 88.0 % (469 of 533) | 83.5 % (273 of 327) | 100.0 % (9 of 9) |
Aromatic | 30.6 % (30 of 98) | 51.0 % (25 of 49) | 8.3 % (4 of 48) | 100.0 % (1 of 1) |
Methyl | 100.0 % (128 of 128) | 100.0 % (64 of 64) | 100.0 % (64 of 64) |
1. KIX
GVRKGWHEHV TQDLRSHLVH KLVQAIFPTP DPAALKDRRM ENLVAYAKKV EGDMYESANS RDEYYHLLAE KIYKIQKELE EKRRSRL2. CR2C-CR3
GSMSHYGNQT LQDLLTSDSL SHSDGGGSGG GSGGGSLECD MESIIRSELM DASolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
9 | FOXO3a | natural abundance | 0.6 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | D2O | natural abundance | 100 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
21 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
22 | KIX | natural abundance | 0.6 mM | |
23 | MES | natural abundance | 20 mM | |
24 | sodium chloride | natural abundance | 50 mM | |
25 | DTT | natural abundance | 1 mM | |
26 | D2O | natural abundance | 100 % |
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 Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
2 | FOXO3a | natural abundance | 0.6 mM | |
3 | MES | natural abundance | 20 mM | |
4 | sodium chloride | natural abundance | 50 mM | |
5 | DTT | natural abundance | 1 mM | |
6 | H2O | natural abundance | 90 % | |
7 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
9 | FOXO3a | natural abundance | 0.6 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
9 | FOXO3a | natural abundance | 0.6 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
8 | KIX | [U-100% 13C; U-100% 15N] | 0.6 mM | |
9 | FOXO3a | natural abundance | 0.6 mM | |
10 | MES | natural abundance | 20 mM | |
11 | sodium chloride | natural abundance | 50 mM | |
12 | DTT | natural abundance | 1 mM | |
13 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
14 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
15 | KIX | natural abundance | 0.6 mM | |
16 | MES | natural abundance | 20 mM | |
17 | sodium chloride | natural abundance | 50 mM | |
18 | DTT | natural abundance | 1 mM | |
19 | H2O | natural abundance | 90 % | |
20 | D2O | natural abundance | 10 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
21 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
22 | KIX | natural abundance | 0.6 mM | |
23 | MES | natural abundance | 20 mM | |
24 | sodium chloride | natural abundance | 50 mM | |
25 | DTT | natural abundance | 1 mM | |
26 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
21 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
22 | KIX | natural abundance | 0.6 mM | |
23 | MES | natural abundance | 20 mM | |
24 | sodium chloride | natural abundance | 50 mM | |
25 | DTT | natural abundance | 1 mM | |
26 | D2O | natural abundance | 100 % |
Bruker Avance - 800 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 273 K, pH 6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
21 | FOXO3a | [U-100% 13C; U-100% 15N] | 0.6 mM | |
22 | KIX | natural abundance | 0.6 mM | |
23 | MES | natural abundance | 20 mM | |
24 | sodium chloride | natural abundance | 50 mM | |
25 | DTT | natural abundance | 1 mM | |
26 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18315_2lqi.nef |
Input source #2: Coordindates | 2lqi.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
--------10--------20--------30--------40--------50--------60--------70--------80------- GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL
-------110-------120-------130-------140-------150-- GSMSHYGNQTLQDLLTSDSLSHSDGGGSGGGSGGGSLECDMESIIRSELMDA |||||||||||||||||||||||||||||||||||||||||||||||||||| GSMSHYGNQTLQDLLTSDSLSHSDGGGSGGGSGGGSLECDMESIIRSELMDA --------10--------20--------30--------40--------50--
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 87 | 0 | 0 | 100.0 |
B | B | 52 | 0 | 0 | 100.0 |
Content subtype: combined_18315_2lqi.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------- GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL
-------110-------120-------130-------140-------150-- GSMSHYGNQTLQDLLTSDSLSHSDGGGSGGGSGGGSLECDMESIIRSELMDA ||||||||||||||||||||||| ||||||||||||||||| ..MSHYGNQTLQDLLTSDSLSHSDG..........SLECDMESIIRSELMDA
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 564 | 528 | 93.6 |
13C chemical shifts | 413 | 365 | 88.4 |
15N chemical shifts | 98 | 87 | 88.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 174 | 170 | 97.7 |
13C chemical shifts | 174 | 169 | 97.1 |
15N chemical shifts | 84 | 81 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 390 | 358 | 91.8 |
13C chemical shifts | 239 | 196 | 82.0 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 47 | 47 | 100.0 |
13C chemical shifts | 47 | 47 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 41 | 23 | 56.1 |
13C chemical shifts | 40 | 0 | 0.0 |
15N chemical shifts | 1 | 1 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 258 | 197 | 76.4 |
13C chemical shifts | 192 | 147 | 76.6 |
15N chemical shifts | 56 | 37 | 66.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 115 | 75 | 65.2 |
13C chemical shifts | 104 | 73 | 70.2 |
15N chemical shifts | 52 | 34 | 65.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 143 | 122 | 85.3 |
13C chemical shifts | 88 | 74 | 84.1 |
15N chemical shifts | 4 | 3 | 75.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 22 | 20 | 90.9 |
13C chemical shifts | 22 | 20 | 90.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 8 | 0 | 0.0 |
13C chemical shifts | 8 | 0 | 0.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL
-------110-------120-------130-------140-------150-- GSMSHYGNQTLQDLLTSDSLSHSDGGGSGGGSGGGSLECDMESIIRSELMDA ||||||||||||||||||| |||||||||||||||| ....HYGNQTLQDLLTSDSLSHS.............LECDMESIIRSELMDA
--------10--------20--------30--------40--------50--------60--------70--------80------- GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL ||||||||||||||| ||||||||||||||||||| |||||||||||||||||||||||| ...........QDLRSHLVHKLVQAI............RMENLVAYAKKVEGDMYES...RDEYYHLLAEKIYKIQKELEEKRR --------10--------20--------30--------40--------50--------60--------70--------80----
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80------- GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL |||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||| ..RKGWHEHVTQDLRSHLVHKLVQAIFPTP.PAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRS --------10--------20--------30--------40--------50--------60--------70--------80-----
-------110-------120-------130-------140-------150-- GSMSHYGNQTLQDLLTSDSLSHSDGGGSGGGSGGGSLECDMESIIRSELMDA ||| ||||||||||||||| ||||||||||||||| .SMS...NQTLQDLLTSDSLSH.............SLECDMESIIRSELM -------110-------120-------130-------140-------150