+Open data
-Basic information
Entry | Database: PDB / ID: 1l7r | ||||||
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Title | Tyr44Phe Mutant of Bacterial Cocaine Esterase cocE | ||||||
Components | cocaine esterase | ||||||
Keywords | HYDROLASE / Bacterial cocaine esterase. Mutant of oxyanion hole. Hydrolase. | ||||||
Function / homology | Function and homology information cocaine esterase / cocaine catabolic process / carboxylic ester hydrolase activity / dipeptidyl-peptidase activity / cytoplasm Similarity search - Function | ||||||
Biological species | Rhodococcus sp. MB1 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.64 Å | ||||||
Authors | Turner, J.M. / Larsen, N.A. / Basran, A. / Barbas III, C.F. / Bruce, N.C. / Wilson, I.A. / Lerner, R.A. | ||||||
Citation | Journal: Biochemistry / Year: 2002 Title: Biochemical characterization and structural analysis of a highly proficient cocaine esterase. Authors: Turner, J.M. / Larsen, N.A. / Basran, A. / Barbas III, C.F. / Bruce, N.C. / Wilson, I.A. / Lerner, R.A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1l7r.cif.gz | 134.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1l7r.ent.gz | 103.7 KB | Display | PDB format |
PDBx/mmJSON format | 1l7r.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/l7/1l7r ftp://data.pdbj.org/pub/pdb/validation_reports/l7/1l7r | HTTPS FTP |
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-Related structure data
Related structure data | 1l7qC 1ju4S S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 62167.352 Da / Num. of mol.: 1 / Mutation: Y44F Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodococcus sp. MB1 (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: Q9L9D7, carboxylesterase |
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#2: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.89 Å3/Da / Density % sol: 57.44 % | ||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 10mM Tris, 25mM NaCl, 1.4-1.6M ammonium sulfate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 296K | ||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Method: microdialysis / Details: Larsen, N.A., (2002) Nature Struct. Biol., 9, 17. | ||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 120 K |
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Diffraction source | Source: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 1.08 Å |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: Feb 26, 2002 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.08 Å / Relative weight: 1 |
Reflection | Resolution: 1.64→30 Å / Num. all: 91569 / Num. obs: 91569 / % possible obs: 97.1 % / Observed criterion σ(F): 1.5 / Observed criterion σ(I): 1.8 / Rmerge(I) obs: 0.048 |
Reflection shell | Resolution: 1.64→1.67 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.448 / Mean I/σ(I) obs: 1.8 / % possible all: 74.4 |
Reflection | *PLUS Lowest resolution: 30 Å / Redundancy: 6.3 % |
Reflection shell | *PLUS % possible obs: 74.4 % |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1JU4 Resolution: 1.64→30 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 1.64→30 Å
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Refine LS restraints |
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Refinement | *PLUS Lowest resolution: 30 Å / % reflection Rfree: 5 % / Rfactor Rfree: 0.21 / Rfactor Rwork: 0.19 | ||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||
Refine LS restraints | *PLUS
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