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Open data
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Basic information
Entry | Database: PDB / ID: 4mtw | ||||||
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Title | Thermolysin in complex with UBTLN36 | ||||||
![]() | Thermolysin![]() | ||||||
![]() | hydrolase/hydrolase inhibitor / ![]() ![]() | ||||||
Function / homology | ![]() ![]() ![]() ![]() ![]() Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Krimmer, S.G. / Heine, A. / Klebe, G. | ||||||
![]() | ![]() Title: Methyl, Ethyl, Propyl, Butyl: Futile But Not for Water, as the Correlation of Structure and Thermodynamic Signature Shows in a Congeneric Series of Thermolysin Inhibitors. Authors: Krimmer, S.G. / Betz, M. / Heine, A. / Klebe, G. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 162 KB | Display | ![]() |
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PDB format | ![]() | 125.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 4mwpC ![]() 4mxjC ![]() 4mznC ![]() 4n4eC ![]() 4n5pC ![]() 4n66C ![]() 4oi5C ![]() 8tlnS C: citing same article ( 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 on special symmetry positions |
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Components
-Protein , 1 types, 1 molecules E
#1: Protein | ![]() Mass: 34360.336 Da / Num. of mol.: 1 / Fragment: Mature form (UNP residues 233-548) / Source method: isolated from a natural source / Source: (natural) ![]() ![]() ![]() |
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-Non-polymers , 6 types, 461 molecules ![](data/chem/img/ZN.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/2G7.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/CA.gif)
![](data/chem/img/GOL.gif)
![](data/chem/img/DMS.gif)
![](data/chem/img/2G7.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-ZN / | ||||||||
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#3: Chemical | ChemComp-CA / #4: Chemical | ![]() #5: Chemical | ChemComp-DMS / ![]() #6: Chemical | ChemComp-2G7 / | #7: Water | ChemComp-HOH / | ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.36 Å3/Da / Density % sol: 47.87 % |
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Crystal grow![]() | Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 50 mM Tris/HCl, 1.9 M CsCl, 50% DMSO, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.15K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 15, 2012 / Details: Mirror |
Radiation | Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.32→50 Å / Num. obs: 76659 / % possible obs: 98 % / Redundancy: 4.1 % / Biso Wilson estimate: 9.953 Å2 / Rsym value: 0.065 / Net I/σ(I): 20.1 |
Reflection shell | Resolution: 1.32→1.34 Å / Redundancy: 2.2 % / Mean I/σ(I) obs: 2.25 / Num. unique all: 3237 / Rsym value: 0.421 / % possible all: 84.1 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: PDB ENTRY 8TLN Resolution: 1.32→31.776 Å / SU ML: 0.1 / Cross valid method: R-free / σ(F): 1.35 / Phase error: 13.24 / 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: 1.32→31.776 Å
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Refine LS restraints |
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LS refinement shell |
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