+Open data
-Basic information
Entry | Database: PDB / ID: 2ron | ||||||
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Title | The external thioesterase of the Surfactin-Synthetase | ||||||
Components | Surfactin synthetase thioesterase subunit | ||||||
Keywords | HYDROLASE / thioesterase / non-ribosomal peptide synthetase / TEII / NRPS / a/b hydrolase / PCP regeneration / Antibiotic biosynthesis / Sporulation / Stress response | ||||||
Function / homology | Function and homology information Hydrolases; Acting on ester bonds; Thioester hydrolases / lipid biosynthetic process / sporulation resulting in formation of a cellular spore / antibiotic biosynthetic process / hydrolase activity / cytoplasm Similarity search - Function | ||||||
Biological species | Bacillus subtilis (bacteria) | ||||||
Method | SOLUTION NMR / simulated annealing, torsion angle dynamics | ||||||
Model details | type II thioesterase | ||||||
Authors | Koglin, A. / Lohr, F. / Bernhard, F. / Rogov, V.V. / Frueh, D.P. / Strieter, E.R. / Mofid, M.R. / Guentert, P. / Wagner, G. / Walsh, C.T. ...Koglin, A. / Lohr, F. / Bernhard, F. / Rogov, V.V. / Frueh, D.P. / Strieter, E.R. / Mofid, M.R. / Guentert, P. / Wagner, G. / Walsh, C.T. / Marahiel, M.A. / Doetsch, V. | ||||||
Citation | Journal: Nature / Year: 2008 Title: Structural basis for the selectivity of the external thioesterase of the surfactin synthetase Authors: Koglin, A. / Lohr, F. / Bernhard, F. / Rogov, V.V. / Frueh, D.P. / Strieter, E.R. / Mofid, M.R. / Guntert, P. / Wagner, G. / Walsh, C.T. / Marahiel, M.A. / Dotsch, V. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2ron.cif.gz | 1.7 MB | Display | PDBx/mmCIF format |
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PDB format | pdb2ron.ent.gz | 1.5 MB | Display | PDB format |
PDBx/mmJSON format | 2ron.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ro/2ron ftp://data.pdbj.org/pub/pdb/validation_reports/ro/2ron | HTTPS FTP |
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-Related structure data
-Links
-Assembly
Deposited unit |
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1 |
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NMR ensembles |
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-Components
#1: Protein | Mass: 27652.545 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus subtilis (bacteria) / Gene: srfAD / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) star References: UniProt: Q08788, Hydrolases; Acting on ester bonds; Thioester hydrolases |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR / Details: type II thioesterase | ||||||||||||||||||||||||||||||||||||||||||||
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NMR experiment |
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-Sample preparation
Details | Contents: 80 mM sodium chloride, 50 mM sodium phosphate, 1 mM DTT, 1 mM [U-100% 13C; U-100% 15N; 80% 2H] TEII, 95% H2O/5% D2O Solvent system: 95% H2O/5% D2O | ||||||||||||||||||||
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Sample |
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Sample conditions | Ionic strength: 0.15 / pH: 6.8 / Pressure: ambient / Temperature: 289 K |
-NMR measurement
NMR spectrometer |
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-Processing
NMR software |
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Refinement | Method: simulated annealing, torsion angle dynamics / Software ordinal: 1 | ||||||||||||||||||||||||||||||||
NMR representative | Selection criteria: lowest energy | ||||||||||||||||||||||||||||||||
NMR ensemble | Conformer selection criteria: target function / Conformers calculated total number: 150 / Conformers submitted total number: 20 |