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- PDB-3zg2: Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in com... -
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Open data
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Basic information
Entry | Database: PDB / ID: 3zg2 | ||||||
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Title | Sterol 14 alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with the pyridine inhibitor (S)-2-(4-chlorophenyl)-2-(pyridin-3-yl)-1- (4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)ethanone (EPL-BS1246,UDO) | ||||||
![]() | STEROL 14-ALPHA DEMETHYLASE | ||||||
![]() | OXIDOREDUCTASE / MONOOXYGENASE / STEROL BIOSYNTHESIS / EUKARYOTIC MEMBRANES / CYTOCHROME P450 FOLD / ENDOPLASMIC RETICULUM MEMBRANE / INHIBITOR | ||||||
Function / homology | ![]() sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / sterol biosynthetic process / bile acid biosynthetic process / cholesterol homeostasis / iron ion binding / heme binding / membrane Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Hargrove, T.Y. / Wawrzak, Z. / Keenan, M. / Chatelain, E. / Lepesheva, G.I. | ||||||
![]() | ![]() Title: Complexes of Trypanosoma Cruzi Sterol 14Alpha-Demethylase (Cyp51) with Two Pyridine-Based Drug Candidates for Chagas Disease: Structural Basis for Pathogen-Selectivity Authors: Hargrove, T.Y. / Wawrzak, Z. / Alexander, P.W. / Chaplin, J.H. / Keenan, M. / Charman, S.A. / Perez, C.J. / Waterman, M.R. / Chatelain, E. / 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 | ![]() | 202.7 KB | Display | ![]() |
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PDB format | ![]() | 161.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1 MB | Display | ![]() |
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Full document | ![]() | 1 MB | Display | |
Data in XML | ![]() | 21.2 KB | Display | |
Data in CIF | ![]() | 27.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 3zg3C ![]() 3k1oS 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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Unit cell |
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Components
#1: Protein | Mass: 52552.898 Da / Num. of mol.: 1 / Fragment: RESIDUES 28-481 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-UDO / ( |
#4: Water | ChemComp-HOH / |
Sequence details | THE SEQUENCE IS DESCRIBED IN LEPESHEVA ET AL. (2006) J. BIOL.CHEM., 281, P.3577 |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.47 Å3/Da / Density % sol: 50.2 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7 Details: MAGNESIUM CHLORIDE, POTASSIUM PHOSPHATE, GLYCEROL, PEG 3500, CYMAL 4, PH 7.4, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 295K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 14, 2012 / Details: BE LENSES DIAMOND LAUE MONO |
Radiation | Monochromator: DIAMOND / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9786 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→30 Å / Num. obs: 13689 / % possible obs: 99 % / Observed criterion σ(I): 3 / Redundancy: 21.2 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 69.4 |
Reflection shell | Resolution: 2.8→2.9 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.523 / Mean I/σ(I) obs: 3.9 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3K1O Resolution: 2.8→27.66 Å / Cor.coef. Fo:Fc: 0.86 / Cor.coef. Fo:Fc free: 0.837 / SU B: 44.953 / SU ML: 0.384 / Cross valid method: THROUGHOUT / ESU R Free: 0.452 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. 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: 58.137 Å2
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Refinement step | Cycle: LAST / Resolution: 2.8→27.66 Å
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Refine LS restraints |
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