NMR solution structures of 2-octenoyl-ACP from Streptomyces coelicolor Fatty Acid Synthase
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | covalent | sing | 1:SER40:OG | 2:SOD1:P24 |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 87.2 % (779 of 893) | 93.8 % (426 of 454) | 76.7 % (273 of 356) | 96.4 % (80 of 83) |
Backbone | 81.5 % (393 of 482) | 92.0 % (150 of 163) | 69.2 % (166 of 240) | 97.5 % (77 of 79) |
Sidechain | 93.5 % (457 of 489) | 93.8 % (273 of 291) | 93.3 % (181 of 194) | 75.0 % (3 of 4) |
Aromatic | 93.8 % (30 of 32) | 93.8 % (15 of 16) | 93.8 % (15 of 16) | |
Methyl | 93.4 % (114 of 122) | 93.4 % (57 of 61) | 93.4 % (57 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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 | 2-octenoyl 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_16527_2kor.nef |
Input source #2: Coordindates | 2kor.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:SOO:P24 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | SOO | S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate | None |
B | 40 | SOD | (1S,4S,5S,6R,9S,11S)-6-CHLORO-9-FORMYL-13-ISOPROPYL-5-METHYL-2-({[(3AR,5R,7R ,7AS)-7-METHYL-3-METHYLENEHEXAHYDRO-2H-FURO[2,3-C]PYRAN-5-YL]OXY}METHYL)TETR ACYCLO[7.4.0.02,11.04,8]TRIDEC-12-ENE-1-CARBOXYLIC ACI | 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_16527_2kor.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80- AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| AATQEEIVAGLAEIVNEIAGIPVEDVKLDKSFTDDLDVDSLSMVEVVVAAEERFDVKIPDDDVKNLKTVGDATKYILDHQA
-4 XX | .X
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
68 | THR | HG1 | 5.38 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 454 | 451 | 99.3 |
13C chemical shifts | 356 | 260 | 73.0 |
15N chemical shifts | 84 | 81 | 96.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 163 | 162 | 99.4 |
13C chemical shifts | 162 | 76 | 46.9 |
15N chemical shifts | 79 | 78 | 98.7 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 291 | 289 | 99.3 |
13C chemical shifts | 194 | 184 | 94.8 |
15N chemical shifts | 5 | 3 | 60.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 62 | 100.0 |
13C chemical shifts | 62 | 60 | 96.8 |
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 | SOO |
40 | SOD |
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