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Yorodumi- PDB-5fsa: Crystal structure of sterol 14-alpha demethylase (CYP51) from a p... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5fsa | ||||||
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Title | Crystal structure of sterol 14-alpha demethylase (CYP51) from a pathogenic yeast Candida albicans in complex with the antifungal drug posaconazole | ||||||
Components | CYP51 VARIANT1 | ||||||
Keywords | OXIDOREDUCTASE / CYTOCHROME P450 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information cell growth mode switching, budding to filamentous / membrane raft polarization / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / ergosterol biosynthetic process / perinuclear endoplasmic reticulum / cortical endoplasmic reticulum / endosome organization ...cell growth mode switching, budding to filamentous / membrane raft polarization / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / ergosterol biosynthetic process / perinuclear endoplasmic reticulum / cortical endoplasmic reticulum / endosome organization / bile acid biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / methyltransferase activity / monooxygenase activity / cholesterol homeostasis / lipid metabolic process / methylation / oxidoreductase activity / iron ion binding / heme binding / endoplasmic reticulum membrane / membrane / plasma membrane Similarity search - Function | ||||||
Biological species | CANDIDA ALBICANS (yeast) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.86 Å | ||||||
Authors | Hargrove, T.Y. / Wawrzak, Z. / Friggeri, L. / Lepesheva, G.I. | ||||||
Citation | Journal: J. Biol. Chem. / Year: 2017 Title: Structural analyses of Candida albicans sterol 14 alpha-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis. Authors: Hargrove, T.Y. / Friggeri, L. / Wawrzak, Z. / Qi, A. / Hoekstra, W.J. / Schotzinger, R.J. / York, J.D. / Guengerich, F.P. / Lepesheva, G.I. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5fsa.cif.gz | 213.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5fsa.ent.gz | 172.2 KB | Display | PDB format |
PDBx/mmJSON format | 5fsa.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fs/5fsa ftp://data.pdbj.org/pub/pdb/validation_reports/fs/5fsa | HTTPS FTP |
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-Related structure data
Related structure data | 5tz1C 4uylS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 56435.188 Da / Num. of mol.: 2 / Fragment: UNP RESIDUES 49-528 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) CANDIDA ALBICANS (yeast) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): K-12 / Variant (production host): HMS-174 References: UniProt: Q9P4W0, UniProt: P10613*PLUS, sterol 14alpha-demethylase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.33 Å3/Da / Density % sol: 47.23 % / Description: NONE |
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Crystal grow | pH: 7.4 / Details: pH 7.4 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97856 |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Oct 6, 2015 / Details: BE LENSES DIAMOND LAUE |
Radiation | Monochromator: DIAMOND / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97856 Å / Relative weight: 1 |
Reflection | Resolution: 2.86→50.39 Å / Num. obs: 23728 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 4.8 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 9.7 |
Reflection shell | Resolution: 2.86→2.93 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 2.18 / % possible all: 99.7 |
-Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4UYL Resolution: 2.86→50.39 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.905 / SU B: 21.67 / SU ML: 0.415 / Cross valid method: THROUGHOUT / ESU R Free: 0.45 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
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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: 72.447 Å2
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Refinement step | Cycle: LAST / Resolution: 2.86→50.39 Å
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