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- PDB-5tyj: alpha-esterase-7 in complex with (3-bromo-5-phenoxylphenyl)boroni... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5tyj | ||||||
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Title | alpha-esterase-7 in complex with (3-bromo-5-phenoxylphenyl)boronic acid | ||||||
![]() | Carboxylic ester hydrolase | ||||||
![]() | hydrolase/hydrolase inhibitor / carboxylesterase / insecticide resistance / covalent inhibitor / organophosphate / hydrolase-hydrolase inhibitor complex | ||||||
Function / homology | ![]() Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases / serine hydrolase activity / carboxylic ester hydrolase activity Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Correy, G.J. / Jackson, C.J. | ||||||
![]() | ![]() Title: Overcoming insecticide resistance through computational inhibitor design. Authors: Correy, G.J. / Zaidman, D. / Harmelin, A. / Carvalho, S. / Mabbitt, P.D. / Calaora, V. / James, P.J. / Kotze, A.C. / Jackson, C.J. / London, N. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 132.8 KB | Display | ![]() |
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PDB format | ![]() | 100.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5tykC ![]() 5tylC ![]() 5tymC ![]() 5tynC ![]() 5tyoC ![]() 5typC ![]() 5ch3S S: Starting model for refinement C: citing same article ( |
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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: 66446.875 Da / Num. of mol.: 1 / Mutation: D83A, M363L, I419F, A472T, I505T, K530E, D554G Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() Gene: LcaE7 / Production host: ![]() ![]() References: UniProt: Q25252, Hydrolases; Acting on ester bonds; Carboxylic-ester hydrolases |
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#2: Chemical | ChemComp-7ND / ( |
#3: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.1 Å3/Da / Density % sol: 41.45 % |
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Crystal grow | Temperature: 292 K / Method: vapor diffusion, hanging drop / pH: 4.6 / Details: 100 mM sodium acetate pH 4.6, 26% PEG 550 MME |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 8, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9537 Å / Relative weight: 1 |
Reflection | Resolution: 1.75→42.3 Å / Num. obs: 57007 / % possible obs: 100 % / Redundancy: 14.4 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 13.3 |
Reflection shell | Resolution: 1.75→1.78 Å / Redundancy: 14.5 % / Rmerge(I) obs: 3.08 / Mean I/σ(I) obs: 0.9 / CC1/2: 0.294 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: 5CH3 Resolution: 1.75→42.261 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.54 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.75→42.261 Å
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Refine LS restraints |
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LS refinement shell |
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