Solution Structure of FKBP12 from Aedes aegypti
MGVQVVTLAA GDEATYPKAG QVAVVHYTGT LADGKVFDSS RTRGKPFRFT VGRGEVIRGW DEGVAQMSVG QRAKLVCSPD YAYGSRGHPG VIPPNATLTF DVELLRVE
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 92.3 % (1096 of 1187) | 93.8 % (571 of 609) | 89.4 % (420 of 470) | 97.2 % (105 of 108) |
Backbone | 96.7 % (615 of 636) | 96.0 % (215 of 224) | 97.1 % (301 of 310) | 97.1 % (99 of 102) |
Sidechain | 88.8 % (573 of 645) | 92.5 % (356 of 385) | 83.1 % (211 of 254) | 100.0 % (6 of 6) |
Aromatic | 53.3 % (49 of 92) | 80.4 % (37 of 46) | 24.4 % (11 of 45) | 100.0 % (1 of 1) |
Methyl | 96.1 % (123 of 128) | 93.8 % (60 of 64) | 98.4 % (63 of 64) |
1. FKBP12
MGVQVVTLAA GDEATYPKAG QVAVVHYTGT LADGKVFDSS RTRGKPFRFT VGRGEVIRGW DEGVAQMSVG QRAKLVCSPD YAYGSRGHPG VIPPNATLTF DVELLRVESolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP12 | [U-15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
8 | 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 - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP12 | [U-15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
4 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
5 | H2O | natural abundance | 90 % | |
6 | D2O | natural abundance | 10 % |
Bruker Avance - 600 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP12 | [U-15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | FKBP12 | [U-15N] | 0.5 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
8 | D2O | natural abundance | 100 % |
Bruker Avance - 700 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 7
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | FKBP12 | [U-100% 13C; U-100% 15N] | 0.5 mM | |
8 | D2O | natural abundance | 100 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_18278_2lpv.nef |
Input source #2: Coordindates | 2lpv.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--------90-------100 MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF -------- DVELLRVE |||||||| DVELLRVE
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 108 | 0 | 0 | 100.0 |
Content subtype: combined_18278_2lpv.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF -------- DVELLRVE |||||||| DVELLRVE
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
7 | THR | HG1 | 5.142 |
15 | THR | HG1 | 4.885 |
40 | SER | HG | 4.66 |
68 | SER | HG | 5.108 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 609 | 581 | 95.4 |
13C chemical shifts | 470 | 423 | 90.0 |
15N chemical shifts | 116 | 104 | 89.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 224 | 220 | 98.2 |
13C chemical shifts | 216 | 211 | 97.7 |
15N chemical shifts | 102 | 98 | 96.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 385 | 361 | 93.8 |
13C chemical shifts | 254 | 212 | 83.5 |
15N chemical shifts | 14 | 6 | 42.9 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 66 | 65 | 98.5 |
13C chemical shifts | 66 | 64 | 97.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 46 | 37 | 80.4 |
13C chemical shifts | 45 | 11 | 24.4 |
15N chemical shifts | 1 | 1 | 100.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF -------- DVELLRVE |||||||| DVELLRVE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF | | | || | | | |||||||||||| || || | | ||| | ||||||||||||||||||||||| || | | || | ||| .G.Q.V.LA..D..T..K.GQVAVVHYTGTL..GK.FD.S......F.FTV.R...IRGWDEGVAQMSVGQRAKLVCSP.YA.G...H..VI..N..LTF -------- DVELLRVE |||||| | DVELLR.E
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MGVQVVTLAAGDEATYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF ||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MGVQVVTLAAG...TYPKAGQVAVVHYTGTLADGKVFDSSRTRGKPFRFTVGRGEVIRGWDEGVAQMSVGQRAKLVCSPDYAYGSRGHPGVIPPNATLTF -------- DVELLRVE |||||||| DVELLRVE