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- PDB-5o72: 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex wi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 5o72 | |||||||||
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Title | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal quinoline based inhibitor | |||||||||
![]() | 17-beta-hydroxysteroid dehydrogenase 14 | |||||||||
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Function / homology | ![]() Estrogen biosynthesis / testosterone 17-beta-dehydrogenase (NADP+) activity / 17beta-estradiol 17-dehydrogenase / estradiol 17-beta-dehydrogenase [NAD(P)] activity / steroid catabolic process / identical protein binding / ![]() Similarity search - Function | |||||||||
Biological species | ![]() ![]() | |||||||||
Method | ![]() ![]() ![]() | |||||||||
![]() | Bertoletti, N. / Braun, F. / Heine, A. / Klebe, G. / Marchais-Oberwinkler, S. | |||||||||
Funding support | ![]()
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![]() | ![]() Title: Structure-based design and profiling of novel 17 beta-HSD14 inhibitors. Authors: Braun, F. / Bertoletti, N. / Moller, G. / Adamski, J. / Frotscher, M. / Guragossian, N. / Madeira Girio, P.A. / Le Borgne, M. / Ettouati, L. / Falson, P. / Muller, S. / Vollmer, G. / Heine, ...Authors: Braun, F. / Bertoletti, N. / Moller, G. / Adamski, J. / Frotscher, M. / Guragossian, N. / Madeira Girio, P.A. / Le Borgne, M. / Ettouati, L. / Falson, P. / Muller, S. / Vollmer, G. / Heine, A. / Klebe, G. / Marchais-Oberwinkler, S. | |||||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 109.2 KB | Display | ![]() |
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PDB format | ![]() | 83.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Arichive directory | ![]() ![]() | HTTPS FTP |
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-Related structure data
Related structure data | ![]() 5o42C ![]() 5o43C ![]() 5o6oC ![]() 5o6xC ![]() 5o6zC ![]() 5o7cC ![]() 5en4S 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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1 | ![]()
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Unit cell |
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Components on special symmetry positions |
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Components
#1: Protein | Mass: 28682.740 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() ![]() References: UniProt: Q9BPX1, ![]() |
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#2: Chemical | ChemComp-NA / |
#3: Chemical | ChemComp-NAD / ![]() |
#4: Chemical | ChemComp-9MH / |
#5: Water | ChemComp-HOH / ![]() |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.47 Å3/Da / Density % sol: 50.17 % |
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Crystal grow![]() | Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: PEG 6000 20%, HEPES 0.1 M pH 7.00, DMSO 5% / PH range: 7 - 8 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 10, 2016 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength![]() |
Reflection | Resolution: 1.91→50 Å / Num. obs: 22541 / % possible obs: 99.7 % / Redundancy: 8.3 % / Rsym value: 0.086 / Net I/σ(I): 18.06 |
Reflection shell | Resolution: 1.91→2.03 Å / Redundancy: 8.6 % / Mean I/σ(I) obs: 3.95 / Num. unique obs: 3581 / Rsym value: 0.493 / % possible all: 99.7 |
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Processing
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Refinement | Method to determine structure![]() ![]() Starting model: 5EN4 Resolution: 1.91→46.575 Å / SU ML: 0.21 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.75
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 1.91→46.575 Å
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Refine LS restraints |
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LS refinement shell |
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