+Open data
-Basic information
Entry | Database: PDB / ID: 3lz6 | ||||||
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Title | Guinea Pig 11beta hydroxysteroid dehydrogenase with PF-877423 | ||||||
Components | Corticosteroid 11-beta-dehydrogenase isozyme 1 | ||||||
Keywords | Oxidoreductase/Oxidoreductase inhibitor / Oxidoreductase-Oxidoreductase inhibitor COMPLEX | ||||||
Function / homology | Function and homology information 11beta-hydroxysteroid dehydrogenase / 11-beta-hydroxysteroid dehydrogenase (NADP+) activity / cortisol dehydrogenase activity / 7beta-hydroxysteroid dehydrogenase (NADP+) / 7-beta-hydroxysteroid dehydrogenase (NADP+) activity / steroid metabolic process / lung development / NADP binding / endoplasmic reticulum membrane / protein homodimerization activity Similarity search - Function | ||||||
Biological species | Cavia porcellus (domestic guinea pig) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.84 Å | ||||||
Authors | Pauly, T.A. | ||||||
Citation | Journal: Bioorg.Med.Chem.Lett. / Year: 2010 Title: The development and SAR of pyrrolidine carboxamide 11beta-HSD1 inhibitors. Authors: Cheng, H. / Hoffman, J. / Le, P. / Nair, S.K. / Cripps, S. / Matthews, J. / Smith, C. / Yang, M. / Kupchinsky, S. / Dress, K. / Edwards, M. / Cole, B. / Walters, E. / Loh, C. / Ermolieff, J. ...Authors: Cheng, H. / Hoffman, J. / Le, P. / Nair, S.K. / Cripps, S. / Matthews, J. / Smith, C. / Yang, M. / Kupchinsky, S. / Dress, K. / Edwards, M. / Cole, B. / Walters, E. / Loh, C. / Ermolieff, J. / Fanjul, A. / Bhat, G.B. / Herrera, J. / Pauly, T. / Hosea, N. / Paderes, G. / Rejto, P. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3lz6.cif.gz | 223.2 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3lz6.ent.gz | 177.6 KB | Display | PDB format |
PDBx/mmJSON format | 3lz6.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/lz/3lz6 ftp://data.pdbj.org/pub/pdb/validation_reports/lz/3lz6 | HTTPS FTP |
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-Related structure data
Similar structure data |
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-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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Details | 1 / 2 / 3 / 4 |
-Components
#1: Protein | Mass: 28787.482 Da / Num. of mol.: 4 / Fragment: Luminal Domain / Mutation: F278E Source method: isolated from a genetically manipulated source Source: (gene. exp.) Cavia porcellus (domestic guinea pig) / Gene: HSD11B1 / Production host: Escherichia coli (E. coli) References: UniProt: Q6QLL4, 11beta-hydroxysteroid dehydrogenase #2: Chemical | ChemComp-NAP / #3: Chemical | ChemComp-A0D / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 2.57 Å3/Da / Density % sol: 52.14 % |
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-Data collection
Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å |
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Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.84→91.29 Å / Num. all: 98569 / Num. obs: 91639 / % possible obs: 88.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 |
-Processing
Software | Name: REFMAC / Version: 5.1.24 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.84→91.29 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.922 / SU B: 3.539 / SU ML: 0.106 / Cross valid method: THROUGHOUT / ESU R: 0.152 / ESU R Free: 0.146 / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 22.545 Å2
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Refinement step | Cycle: LAST / Resolution: 1.84→91.29 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.844→1.892 Å / Total num. of bins used: 20 /
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