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- PDB-4crt: Crystal structure of human monoamine oxidase B in complex with th... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4crt | ||||||
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Title | Crystal structure of human monoamine oxidase B in complex with the multi-target inhibitor ASS234 | ||||||
![]() | AMINE OXIDASE [FLAVIN-CONTAINING] B | ||||||
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Function / homology | ![]() Biogenic amines are oxidatively deaminated to aldehydes by MAOA and MAOB / ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Esteban, G. / Allan, J. / Samadi, A. / Mattevi, A. / Unzeta, M. / Marco-Contelles, J. / Binda, C. / Ramsay, R.R. | ||||||
![]() | ![]() Title: Kinetic and Structural Analysis of the Irreversible Inhibition of Human Monoamine Oxidases by Ass234, a Multi-Target Compound Designed for Use in Alzheimer'S Disease. Authors: Esteban, G. / Allan, J. / Samadi, A. / Mattevi, A. / Unzeta, M. / Marco-Contelles, J. / Binda, C. / Ramsay, R.R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 216.9 KB | Display | ![]() |
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PDB format | ![]() | 181.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
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 on special symmetry positions |
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Noncrystallographic symmetry (NCS) | NCS oper: (Code: given Matrix: (-0.5298, -0.4949, -0.6888), Vector ![]() |
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Components
#1: Protein | Mass: 58837.730 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() #2: Chemical | ![]() #3: Chemical | #4: Water | ChemComp-HOH / | ![]() Nonpolymer details | N-((5-(3-(1-BENZYLPIPE | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.65 Å3/Da / Density % sol: 54 % / Description: NONE |
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Crystal grow![]() | pH: 6.5 / Details: pH 6.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.8→40 Å / Num. obs: 115712 / % possible obs: 98.3 % / Observed criterion σ(I): 2 / Redundancy: 3.2 % / Rmerge(I) obs: 0.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: NONE Resolution: 1.8→40.3 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.937 / SU B: 2.508 / SU ML: 0.077 / Cross valid method: THROUGHOUT / ESU R: 0.114 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 23.711 Å2
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Refinement step | Cycle: LAST / Resolution: 1.8→40.3 Å
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Refine LS restraints |
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