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- PDB-1qz3: CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1qz3 | ||||||
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Title | CRYSTAL STRUCTURE OF MUTANT M211S/R215L OF CARBOXYLESTERASE EST2 COMPLEXED WITH HEXADECANESULFONATE | ||||||
![]() | CARBOXYLESTERASE EST2 | ||||||
![]() | HYDROLASE / ALPHA/BETA HYDROLASE FOLD | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | De Simone, G. / Mandrich, L. / Menchise, V. / Giordano, V. / Febbraio, F. / Rossi, M. / Pedone, C. / Manco, G. | ||||||
![]() | ![]() Title: A substrate-induced switch in the reaction mechanism of a thermophilic esterase: kinetic evidences and structural basis. Authors: De Simone, G. / Mandrich, L. / Menchise, V. / Giordano, V. / Febbraio, F. / Rossi, M. / Pedone, C. / Manco, G. #1: ![]() Title: A SNAPSHOT OF THE TRANSITION STATE ANALOGUE OF A NOVEL THERMOPHILIC ESTERASE BELONGING TO THE SUBFAMILY OF MAMMALIAN HORMONE-SENSITIVE LIPASE Authors: DE SIMONE, G. / GALDIERO, S. / MANCO, G. / LANG, D. / ROSSI, M. / PEDONE, C. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 79.7 KB | Display | ![]() |
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PDB format | ![]() | 58.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 612.5 KB | Display | ![]() |
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Full document | ![]() | 616.2 KB | Display | |
Data in XML | ![]() | 16.4 KB | Display | |
Data in CIF | ![]() | 24 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1evqS S: Starting model for refinement |
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Similar structure data |
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Links
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Assembly
Deposited unit | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 34250.820 Da / Num. of mol.: 1 / Mutation: R215L, M211S Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Plasmid: PT7-7SCII / Species (production host): Escherichia coli / Production host: ![]() ![]() |
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#2: Chemical | ChemComp-HDS / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.74 Å3/Da / Density % sol: 55.13 % | ||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: AMMONIUM SULPHATE, TRIS BUFFER, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K | ||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 25 ℃ / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: IMAGE PLATE / Date: Feb 15, 2001 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.8015 Å / Relative weight: 1 |
Reflection | Resolution: 2.3→20 Å / Num. obs: 17707 / % possible obs: 98.8 % / Rsym value: 0.089 / Net I/σ(I): 14.4 |
Reflection shell | Resolution: 2.3→2.34 Å / Mean I/σ(I) obs: 2.2 / Rsym value: 0.426 / % possible all: 94.1 |
Reflection | *PLUS Num. measured all: 177515 / Rmerge(I) obs: 0.089 |
Reflection shell | *PLUS % possible obs: 94.1 % / Rmerge(I) obs: 0.426 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1EVQ Resolution: 2.3→20 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 2.3→20 Å
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Refine LS restraints |
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Xplor file |
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Refinement | *PLUS % reflection Rfree: 5 % | ||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||
Displacement parameters | *PLUS |