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Yorodumi- PDB-4g3j: Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in co... -
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-Basic information
Entry | Database: PDB / ID: 4g3j | ||||||
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Title | Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the VNI derivative (R)-N-(1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide [R-VNI-triazole (VNT)] | ||||||
Components | sterol 14-alpha-demethylase | ||||||
Keywords | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / cytochrome P450 fold / heme / monooxygenase / sterol biosynthesis / eukaryotic membrane biogenesis / cytochrome P450 reductase / endoplasmic reticulum membrane / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | Function and homology information membrane biogenesis / sterol 14alpha-demethylase / sterol 14-demethylase activity / sterol metabolic process / nuclear envelope / oxidoreductase activity / iron ion binding / heme binding / endoplasmic reticulum Similarity search - Function | ||||||
Biological species | Trypanosoma brucei (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.83 Å | ||||||
Authors | Hargrove, T.Y. / Wawrzak, Z. / Waterman, M.R. / Lepesheva, G.I. | ||||||
Citation | Journal: J Infect Dis / Year: 2015 Title: VFV as a New Effective CYP51 Structure-Derived Drug Candidate for Chagas Disease and Visceral Leishmaniasis. Authors: Lepesheva, G.I. / Hargrove, T.Y. / Rachakonda, G. / Wawrzak, Z. / Pomel, S. / Cojean, S. / Nde, P.N. / Nes, W.D. / Locuson, C.W. / Calcutt, M.W. / Waterman, M.R. / Daniels, J.S. / Loiseau, P.M. / Villalta, F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4g3j.cif.gz | 750.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4g3j.ent.gz | 622.2 KB | Display | PDB format |
PDBx/mmJSON format | 4g3j.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/g3/4g3j ftp://data.pdbj.org/pub/pdb/validation_reports/g3/4g3j | HTTPS FTP |
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-Related structure data
Related structure data | 4g7gC 3g1qS C: citing same article (ref.) S: Starting model for refinement |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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Unit cell |
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-Components
#1: Protein | Mass: 50759.902 Da / Num. of mol.: 4 / Fragment: UNP residues 29-476 / Mutation: P29G, T30K, D31L Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei (eukaryote) / Gene: CYP51, Tb11.02.4080 / Plasmid: pCW / Production host: Escherichia coli (E. coli) / Strain (production host): HMS174 / References: UniProt: Q385E8, sterol 14alpha-demethylase #2: Chemical | ChemComp-HEM / #3: Chemical | ChemComp-VNT / #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: 2.44 Å3/Da / Density % sol: 49.58 % |
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Crystal grow | Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 7.3 Details: potassium phosphate, sodium chloride, glycerol, PEG3350, N-tetradecyl-beta-D-maltoside, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 3, 2012 / Details: Be Lenses/Diamond Laue Mono |
Radiation | Monochromator: Diamond(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97872 Å / Relative weight: 1 |
Reflection | Resolution: 1.82→29.926 Å / Num. all: 162337 / Num. obs: 159091 / % possible obs: 98 % / Observed criterion σ(F): 2.4 / Observed criterion σ(I): 2.4 / Redundancy: 4.6 % / Rmerge(I) obs: 0.048 / Net I/σ(I): 28.3 |
Reflection shell | Resolution: 1.82→1.85 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.621 / Mean I/σ(I) obs: 2.4 / % possible all: 96 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 3G1Q Resolution: 1.83→29.926 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.952 / SU B: 6.873 / SU ML: 0.094 / Cross valid method: THROUGHOUT / ESU R: 0.275 / ESU R Free: 0.128 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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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: 36.427 Å2
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Refinement step | Cycle: LAST / Resolution: 1.83→29.926 Å
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