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Yorodumi- PDB-5frb: Crystal structure of sterol 14-alpha demethylase (CYP51B) from a ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 5frb | ||||||
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Title | Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with a tetrazole-based inhibitor VT-1598 | ||||||
Components | STEROL 14-ALPHA DEMETHYLASE, CYP51B | ||||||
Keywords | OXIDOREDUCTASE / STEROL 14-ALPHA DEMETHYLASE (CYP51) / CYTOCHROME P450 / HEME / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX | ||||||
Function / homology | Function and homology information sterol 14alpha-demethylase / sterol 14-demethylase activity / ergosterol biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / methyltransferase activity / membrane => GO:0016020 / methylation / oxidoreductase activity / iron ion binding ...sterol 14alpha-demethylase / sterol 14-demethylase activity / ergosterol biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / methyltransferase activity / membrane => GO:0016020 / methylation / oxidoreductase activity / iron ion binding / heme binding / endoplasmic reticulum membrane Similarity search - Function | ||||||
Biological species | ASPERGILLUS FUMIGATUS (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.99 Å | ||||||
Authors | Hargrove, T.Y. / Wawrzak, Z. / Lepesheva, G.I. | ||||||
Citation | Journal: Antimicrob. Agents Chemother. / Year: 2017 Title: Crystal Structure of the New Investigational Drug Candidate VT-1598 in Complex with Aspergillus fumigatus Sterol 14 alpha-Demethylase Provides Insights into Its Broad-Spectrum Antifungal Activity. Authors: Hargrove, T.Y. / Garvey, E.P. / Hoekstra, W.J. / Yates, C.M. / Wawrzak, Z. / Rachakonda, G. / Villalta, F. / 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 | 5frb.cif.gz | 212.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5frb.ent.gz | 171.3 KB | Display | PDB format |
PDBx/mmJSON format | 5frb.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 5frb_validation.pdf.gz | 921.5 KB | Display | wwPDB validaton report |
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Full document | 5frb_full_validation.pdf.gz | 944.3 KB | Display | |
Data in XML | 5frb_validation.xml.gz | 21.9 KB | Display | |
Data in CIF | 5frb_validation.cif.gz | 27.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fr/5frb ftp://data.pdbj.org/pub/pdb/validation_reports/fr/5frb | HTTPS FTP |
-Related structure data
Related structure data | 4uhlS S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 53581.266 Da / Num. of mol.: 1 / Fragment: CATALYTIC DOMAIN, RESIDUES 50-519 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ASPERGILLUS FUMIGATUS (mold) / Gene: ERG 11 / Plasmid: PCW / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): HMS174 References: UniProt: A0A0J5PJX1, UniProt: E9QY26*PLUS, sterol 14alpha-demethylase |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-VT2 / ( |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.77 Å3/Da / Density % sol: 55.6 % / 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: Sep 25, 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: 2.99→95.15 Å / Num. obs: 12238 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 5.4 % / Biso Wilson estimate: 116.3 Å2 / Rmerge(I) obs: 0.03 / Net I/σ(I): 26.1 |
Reflection shell | Resolution: 2.99→3.07 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.65 / Mean I/σ(I) obs: 1.9 / % possible all: 100 |
-Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 4UHL Resolution: 2.99→95.14 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.936 / SU B: 67.354 / SU ML: 0.523 / Cross valid method: THROUGHOUT / ESU R Free: 0.496 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED
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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: 153.732 Å2
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Refinement step | Cycle: LAST / Resolution: 2.99→95.14 Å
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