+
Open data
-
Basic information
Entry | Database: PDB / ID: 1l7q | ||||||
---|---|---|---|---|---|---|---|
Title | Ser117Ala Mutant of Bacterial Cocaine Esterase cocE | ||||||
![]() | cocaine esterase | ||||||
![]() | HYDROLASE / beta-alpha-beta / cocaine hydrolase / active site mutant / benzoate product complex | ||||||
Function / homology | ![]() cocaine esterase / cocaine catabolic process / carboxylic ester hydrolase activity / dipeptidyl-peptidase activity / cytoplasm Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Turner, J.M. / Larsen, N.A. / Basran, A. / Barbas III, C.F. / Bruce, N.C. / Wilson, I.A. / Lerner, R.A. | ||||||
![]() | ![]() 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 |
|
-
Structure visualization
Structure viewer | Molecule: ![]() ![]() |
---|
-
Downloads & links
-
Download
PDBx/mmCIF format | ![]() | 134.4 KB | Display | ![]() |
---|---|---|---|---|
PDB format | ![]() | 103 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 383.6 KB | Display | ![]() |
---|---|---|---|---|
Full document | ![]() | 386.7 KB | Display | |
Data in XML | ![]() | 12.4 KB | Display | |
Data in CIF | ![]() | 22 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1l7rC ![]() 1ju4S S: Starting model for refinement C: citing same article ( |
---|---|
Similar structure data |
-
Links
-
Assembly
Deposited unit | ![]()
| ||||||||
---|---|---|---|---|---|---|---|---|---|
1 |
| ||||||||
Unit cell |
|
-
Components
#1: Protein | Mass: 62167.352 Da / Num. of mol.: 1 / Mutation: S117A Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
---|---|
#2: Chemical | ChemComp-BEZ / |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
---|
-
Sample preparation
Crystal | Density Matthews: 2.88 Å3/Da / Density % sol: 57.36 % | ||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Crystal grow | Temperature: 296 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 10 mM Tris, 25 mM NaCl, 1.4-1.6 M 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
|
-Data collection
Diffraction | Mean temperature: 120 K |
---|---|
Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 4 / Detector: CCD / Date: May 31, 2001 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.965 Å / Relative weight: 1 |
Reflection | Resolution: 1.76→30 Å / Num. all: 74054 / Num. obs: 74054 / % possible obs: 98.9 % / Observed criterion σ(F): 1.5 / Observed criterion σ(I): 2 / Rmerge(I) obs: 0.054 / Rsym value: 0.054 |
Reflection shell | Resolution: 1.76→1.79 Å / Rmerge(I) obs: 0.494 / % possible all: 98.1 |
Reflection | *PLUS Lowest resolution: 30 Å / Redundancy: 3.5 % |
Reflection shell | *PLUS % possible obs: 98.1 % / Redundancy: 3.6 % / Mean I/σ(I) obs: 2.5 |
-
Processing
Software |
| ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Refinement | Method to determine structure: ![]() Starting model: 1JU4 Resolution: 1.76→30 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
| ||||||||||||||||||||
Refine analyze |
| ||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.76→30 Å
| ||||||||||||||||||||
Refine LS restraints |
| ||||||||||||||||||||
Refinement | *PLUS Lowest resolution: 30 Å / % reflection Rfree: 5 % | ||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||
Refine LS restraints | *PLUS
|