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- PDB-4ijv: Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in com... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4ijv | ||||||
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Title | Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine | ||||||
![]() | Corticosteroid 11-beta-dehydrogenase isozyme 1 | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / 11b-HSD1 / SDR / dehydrogenase / hydroxysteroid / inhibitor / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | ![]() 11beta-hydroxysteroid dehydrogenase / 11-beta-hydroxysteroid dehydrogenase (NADP+) activity / cortisol dehydrogenase activity / 7beta-hydroxysteroid dehydrogenase (NADP+) / 7-beta-hydroxysteroid dehydrogenase (NADP+) activity / Glucocorticoid biosynthesis / steroid catabolic process / Prednisone ADME / steroid binding / lung development ...11beta-hydroxysteroid dehydrogenase / 11-beta-hydroxysteroid dehydrogenase (NADP+) activity / cortisol dehydrogenase activity / 7beta-hydroxysteroid dehydrogenase (NADP+) / 7-beta-hydroxysteroid dehydrogenase (NADP+) activity / Glucocorticoid biosynthesis / steroid catabolic process / Prednisone ADME / steroid binding / lung development / NADP binding / intracellular membrane-bounded organelle / endoplasmic reticulum membrane / protein homodimerization activity / membrane Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Sheriff, S. | ||||||
![]() | ![]() Title: Optimization of 1,2,4-Triazolopyridines as Inhibitors of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1). Authors: Li, J. / Kennedy, L.J. / Wang, H. / Li, J.J. / Walker, S.J. / Hong, Z. / O'Connor, S.P. / Nayeem, A. / Camac, D.M. / Morin, P.E. / Sheriff, S. / Wang, M. / Harper, T. / Golla, R. / Seethala, ...Authors: Li, J. / Kennedy, L.J. / Wang, H. / Li, J.J. / Walker, S.J. / Hong, Z. / O'Connor, S.P. / Nayeem, A. / Camac, D.M. / Morin, P.E. / Sheriff, S. / Wang, M. / Harper, T. / Golla, R. / Seethala, R. / Harrity, T. / Ponticiello, R.P. / Morgan, N.N. / Taylor, J.R. / Zebo, R. / Gordon, D.A. / Robl, J.A. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 229.5 KB | Display | ![]() |
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PDB format | ![]() | 185.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.8 MB | Display | ![]() |
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Full document | ![]() | 2.8 MB | Display | |
Data in XML | ![]() | 42.8 KB | Display | |
Data in CIF | ![]() | 59.2 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4ijuC ![]() 4ijwC ![]() 1xu7S 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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1 | ![]()
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2 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 31346.348 Da / Num. of mol.: 4 / Mutation: L262R, F278E Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() References: UniProt: P28845, 11beta-hydroxysteroid dehydrogenase #2: Chemical | ChemComp-NAP / #3: Chemical | ChemComp-1EN / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.34 Å3/Da / Density % sol: 47.43 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.3 Details: 200 mM potassium formate, pH 7.3, 22% (W/V) PEG3350, 1.5 mM Zwittergent 3-12, vapor diffusion, hanging drop, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU SATURN 92 / Detector: CCD / Date: Oct 10, 2006 / Details: MICROMAX CONFOCAL |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.54 Å / Relative weight: 1 |
Reflection | Resolution: 2.35→50 Å / Num. obs: 49066 / % possible obs: 98.4 % / Observed criterion σ(I): 0 / Redundancy: 6.1 % / Biso Wilson estimate: 34.74 Å2 / Rmerge(I) obs: 0.038 / Net I/σ(I): 41.2 |
Reflection shell | Resolution: 2.35→2.43 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.096 / Mean I/σ(I) obs: 13 / % possible all: 87.7 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1XU7 Resolution: 2.35→35.98 Å / Cor.coef. Fo:Fc: 0.9278 / Cor.coef. Fo:Fc free: 0.9109 / Occupancy max: 1 / Occupancy min: 0.5 / SU R Cruickshank DPI: 0.363 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.377 / SU Rfree Blow DPI: 0.213 / SU Rfree Cruickshank DPI: 0.214
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Displacement parameters | Biso mean: 27.99 Å2
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Refine analyze | Luzzati coordinate error obs: 0.265 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.35→35.98 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.35→2.41 Å / Total num. of bins used: 20
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