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- PDB-5fsa: Crystal structure of sterol 14-alpha demethylase (CYP51) from a p... -
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Open data
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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 | ||||||
![]() | CYP51 VARIANT1 | ||||||
![]() | OXIDOREDUCTASE / CYTOCHROME P450 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX | ||||||
Function / homology | ![]() 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 / perinuclear endoplasmic reticulum / cortical endoplasmic reticulum / endosome organization / bile acid biosynthetic process ...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 / perinuclear endoplasmic reticulum / cortical endoplasmic reticulum / endosome organization / bile acid biosynthetic process / ergosterol biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / methyltransferase 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 | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Hargrove, T.Y. / Wawrzak, Z. / Friggeri, L. / Lepesheva, G.I. | ||||||
![]() | ![]() 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: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 213.9 KB | Display | ![]() |
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PDB format | ![]() | 172.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.4 MB | Display | ![]() |
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Full document | ![]() | 1.4 MB | Display | |
Data in XML | ![]() | 46.3 KB | Display | |
Data in CIF | ![]() | 60.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 5tz1C ![]() 4uylS 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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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.) ![]() ![]() ![]() 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: ![]() |
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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: ![]() ![]() ![]() |
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 |
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Processing
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Refinement | Method to determine structure: ![]() 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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Refine LS restraints |
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