Solution-state NMR structures of apo-LFABP (Liver Fatty Acid-Binding Protein)
MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS VTEFNGDTIT NTMTLGDIVY KRVSKRI
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 90.3 % (1364 of 1511) | 85.7 % (677 of 790) | 96.1 % (563 of 586) | 91.9 % (124 of 135) |
Backbone | 97.9 % (742 of 758) | 97.0 % (256 of 264) | 98.1 % (362 of 369) | 99.2 % (124 of 125) |
Sidechain | 84.8 % (736 of 868) | 80.0 % (421 of 526) | 94.9 % (315 of 332) | 0.0 % (0 of 10) |
Aromatic | 89.1 % (82 of 92) | 89.1 % (41 of 46) | 89.1 % (41 of 46) | |
Methyl | 95.6 % (130 of 136) | 95.6 % (65 of 68) | 95.6 % (65 of 68) |
1. LFABP-apo
MNFSGKYQVQ SQENFEPFMK AMGLPEDLIQ KGKDIKGVSE IVHEGKKVKL TITYGSKVIH NEFTLGEECE LETMTGEKVK AVVKMEGDNK MVTTFKGIKS VTEFNGDTIT NTMTLGDIVY KRVSKRISolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pD6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
8 | sodium phosphate | natural abundance | 50 mM | |
9 | sodium azide | natural abundance | 0.02 % | |
10 | EDTA | natural abundance | 5 uM | |
11 | D2O | 98 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | entity | [U-99% 15N] | 0.5 ~ 1.3 mM | |
13 | sodium phosphate | natural abundance | 50 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | EDTA | natural abundance | 5 uM | |
16 | D2O | 5 % | ||
17 | D2O | 95 % |
Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details N15-labeled apo-LFABP, with C12/E5 alignment media
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
18 | entity | [U-99% 15N] | 0.3 mM | |
19 | sodium phosphate | natural abundance | 50 mM | |
20 | sodium azide | natural abundance | 0.02 % | |
21 | EDTA | natural abundance | 5 uM | |
22 | D2O | 5 % | ||
23 | D2O | 95 % | ||
24 | C12E5 | natural abundance | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | entity | [U-99% 15N] | 0.5 ~ 1.3 mM | |
13 | sodium phosphate | natural abundance | 50 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | EDTA | natural abundance | 5 uM | |
16 | D2O | 5 % | ||
17 | D2O | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pD6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
8 | sodium phosphate | natural abundance | 50 mM | |
9 | sodium azide | natural abundance | 0.02 % | |
10 | EDTA | natural abundance | 5 uM | |
11 | D2O | 98 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pD6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
8 | sodium phosphate | natural abundance | 50 mM | |
9 | sodium azide | natural abundance | 0.02 % | |
10 | EDTA | natural abundance | 5 uM | |
11 | D2O | 98 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pD6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
7 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
8 | sodium phosphate | natural abundance | 50 mM | |
9 | sodium azide | natural abundance | 0.02 % | |
10 | EDTA | natural abundance | 5 uM | |
11 | D2O | 98 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
12 | entity | [U-99% 15N] | 0.5 ~ 1.3 mM | |
13 | sodium phosphate | natural abundance | 50 mM | |
14 | sodium azide | natural abundance | 0.02 % | |
15 | EDTA | natural abundance | 5 uM | |
16 | D2O | 5 % | ||
17 | D2O | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6, Details C13, N15-labeled apo-LFABP, pH6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-99% 13C; U-99% 15N] | 0.5 ~ 1.3 mM | |
2 | sodium phosphate | natural abundance | 50 mM | |
3 | sodium azide | natural abundance | 0.02 % | |
4 | EDTA | natural abundance | 5 uM | |
5 | D2O | 5 % | ||
6 | H2O | natural abundance | 95 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints | combined_15429_2ju3.nef |
Input source #2: Coordindates | 2ju3.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 MNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKS |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKS -------110-------120------- VTEFNGDTITNTMTLGDIVYKRVSKRI ||||||||||||||||||||||||||| VTEFNGDTITNTMTLGDIVYKRVSKRI
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 127 | 0 | 0 | 100.0 |
Content subtype: combined_15429_2ju3.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKS ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .NFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKS -------110-------120------- VTEFNGDTITNTMTLGDIVYKRVSKRI ||||||||||||||||||||||||||| VTEFNGDTITNTMTLGDIVYKRVSKRI
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
3 | PHE | CG | 138.629 |
7 | TYR | CG | 129.989 |
15 | PHE | CG | 138.423 |
18 | PHE | CG | 137.614 |
43 | HIS | CG | 135.708 |
54 | TYR | CG | 130.736 |
60 | HIS | HE2 | 8.168 |
60 | HIS | CG | 132.341 |
63 | PHE | CG | 138.673 |
95 | PHE | CG | 137.517 |
104 | PHE | CG | 138.629 |
120 | TYR | CG | 129.799 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 790 | 674 | 85.3 |
13C chemical shifts | 586 | 555 | 94.7 |
15N chemical shifts | 137 | 123 | 89.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 264 | 261 | 98.9 |
13C chemical shifts | 254 | 244 | 96.1 |
15N chemical shifts | 125 | 123 | 98.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 526 | 413 | 78.5 |
13C chemical shifts | 332 | 311 | 93.7 |
15N chemical shifts | 12 | 0 | 0.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 75 | 64 | 85.3 |
13C chemical shifts | 75 | 63 | 84.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 46 | 39 | 84.8 |
13C chemical shifts | 46 | 40 | 87.0 |
Distance restraints
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 MNFSGKYQVQSQENFEPFMKAMGLPEDLIQKGKDIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEGDNKMVTTFKGIKS ||| ||||||||||||||||||||||||||| |||||||||||||||||||||||||||||||||||||||||||||||||||||| ||||||| |||| MNF.GKYQVQSQENFEPFMKAMGLPEDLIQK..DIKGVSEIVHEGKKVKLTITYGSKVIHNEFTLGEECELETMTGEKVKAVVKMEG.NKMVTTF.GIKS -------110-------120------- VTEFNGDTITNTMTLGDIVYKRVSKRI ||||||||||||||||||||||||||| VTEFNGDTITNTMTLGDIVYKRVSKRI
RDC restraints