Solution Structure of the 5-phenyl-3-oxo-pentyl Actinorhodin Acyl Carrier Protein from Streptomyces coelicolor
ID | Type | Value order | Atom ID 1 | Atom ID 2 |
---|---|---|---|---|
1 | covalent | sing | 1:SER42:OG | 2:SXR1:P24 |
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 97.7 % (890 of 911) | 97.6 % (451 of 462) | 97.8 % (356 of 364) | 97.6 % (83 of 85) |
Backbone | 97.9 % (501 of 512) | 97.7 % (173 of 177) | 98.0 % (246 of 251) | 97.6 % (82 of 84) |
Sidechain | 97.7 % (467 of 478) | 97.5 % (278 of 285) | 97.9 % (188 of 192) | 100.0 % (1 of 1) |
Aromatic | 100.0 % (36 of 36) | 100.0 % (18 of 18) | 100.0 % (18 of 18) | |
Methyl | 99.2 % (119 of 120) | 98.3 % (59 of 60) | 100.0 % (60 of 60) |
1. entity
MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAASolvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Agilent Unity - 600 MHz
State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 (±0.5) K, pH 5.5 (±0.1)
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | entity | [U-98% 13C; U-98% 15N] | 1.5 (±0.2) mM | |
2 | potassium phosphate | natural abundance | 20 (±2.0) mM | |
3 | H2O | natural abundance | 95 (±1.0) % | |
4 | D2O | natural abundance | 5 (±1.0) % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_25287_2mvv.nef |
Input source #2: Coordindates | 2mvv.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…) |
---|---|---|---|---|
1:42:SER:OG | 2:1:SXR:P24 | unknown | unknown | n/a |
Non-standard residues
Chain_ID | Seq_ID | Comp_ID | Chem_comp_name | Experimental evidences |
---|---|---|---|---|
B | 1 | SXR | N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide | Assigned chemical shifts |
Sequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80------ MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 86 | 0 | 0 | 100.0 |
Content subtype: combined_25287_2mvv.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80------ MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
- X | X
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 462 | 452 | 97.8 |
13C chemical shifts | 364 | 355 | 97.5 |
15N chemical shifts | 92 | 90 | 97.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 177 | 174 | 98.3 |
13C chemical shifts | 172 | 167 | 97.1 |
15N chemical shifts | 84 | 82 | 97.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 285 | 278 | 97.5 |
13C chemical shifts | 192 | 188 | 97.9 |
15N chemical shifts | 8 | 8 | 100.0 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 62 | 59 | 95.2 |
13C chemical shifts | 62 | 60 | 96.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 18 | 18 | 100.0 |
13C chemical shifts | 18 | 18 | 100.0 |
Comp_index_ID | Comp_ID |
---|---|
1 | SXR |
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------ MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| .ATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80------ MATLLTTDDLRRALVESAGETDGTDLSGDFLDLRFEDIGYDSLALMETAARLESRYGVSIPDDVAGRVDTPRELLDLINGALAEAA ||||||||||||||||| |||||||||| |||||||||||||||||||||||| |||||||||||||||||| MATLLTTDDLRRALVES............FLDLRFEDIG..SLALMETAARLESRYGVSIPDDVA.RVDTPRELLDLINGALAE --------10--------20--------30--------40--------50--------60--------70--------80----