NMR solution structures of 3-oxooctanyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | covalent | sing | 1:SER40:OG | 2:SYO1:P24 |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.7 % (783 of 893) | 93.2 % (423 of 454) | 78.1 % (278 of 356) | 98.8 % (82 of 83) |
Backbone | 83.0 % (400 of 482) | 94.5 % (154 of 163) | 70.0 % (168 of 240) | 98.7 % (78 of 79) |
Sidechain | 94.1 % (460 of 489) | 92.4 % (269 of 291) | 96.4 % (187 of 194) | 100.0 % (4 of 4) |
Aromatic | 93.8 % (30 of 32) | 93.8 % (15 of 16) | 93.8 % (15 of 16) | |
Methyl | 91.8 % (112 of 122) | 88.5 % (54 of 61) | 95.1 % (58 of 61) |
1. ACP
AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA EERFDVKIPD DDVKNLKTVG DATKYILDHQ ASolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.78 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | water | protons | 4.78 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.78 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | water | protons | 4.78 ppm | internal | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | water | protons | 4.78 ppm | internal | indirect | 0.2514495 |
1H | water | protons | 4.78 ppm | internal | direct | 1.0 |
15N | water | protons | 4.78 ppm | internal | indirect | 0.1013291 |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Varian INOVA - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | potassium phosphate | natural abundance | 50 mM | |
2 | sodium azide | natural abundance | 0.5 mM | |
3 | 3-oxooctanyl phosphopantetheine | natural abundance | 1 mM | |
4 | ACP | [U-99% 13C; U-99% 15N] | 1 mM | |
5 | H2O | natural abundance | 95 % | |
6 | D2O | natural abundance | 5 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints | combined_16525_2kop.nef |
Input source #2: Coordindates | 2kop.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 | True (see coodinates for details) |
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)
Ptnr_site_1 | Ptnr_site_2 | Redox_state_prediction_1 | Redox_state_prediction_2 | Distance (Ã…) |
---|---|---|---|---|
1:40:SER:OG | 2:1:SYO:P24 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | SYO | [(3S)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate | Assigned chemical shifts |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80- AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 81 | 0 | 0 | 100.0 |
Content subtype: combined_16525_2kop.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80- AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA
- X | X
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 454 | 447 | 98.5 |
13C chemical shifts | 356 | 269 | 75.6 |
15N chemical shifts | 84 | 82 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 163 | 162 | 99.4 |
13C chemical shifts | 162 | 81 | 50.0 |
15N chemical shifts | 79 | 78 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 291 | 285 | 97.9 |
13C chemical shifts | 194 | 188 | 96.9 |
15N chemical shifts | 5 | 4 | 80.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 60 | 96.8 |
13C chemical shifts | 62 | 59 | 95.2 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 16 | 15 | 93.8 |
13C chemical shifts | 16 | 15 | 93.8 |
Comp_index_ID | Comp_ID |
---|---|
1 | SYO |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|
Covalent bonds
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80- AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA