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- PDB-4bjk: CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-o... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4bjk | ||||||
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Title | CYP51 of Trypanosoma brucei bound to (S)-N-(3-(1H-indol-3-yl)-1-oxo-1- (pyridin-4-ylamino)propan-2-yl)-3,3'-difluoro-(1,1'-biphenyl)-4- carboxamide | ||||||
![]() | LANOSTEROL 14-ALPHA-DEMETHYLASE | ||||||
![]() | OXIDOREDUCTASE / ERGOSTEROL BIOSYNTHESIS | ||||||
Function / homology | ![]() membrane biogenesis / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / sterol metabolic process / bile acid biosynthetic process / cholesterol homeostasis / nuclear envelope / oxidoreductase activity ...membrane biogenesis / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / sterol metabolic process / bile acid biosynthetic process / cholesterol homeostasis / nuclear envelope / oxidoreductase activity / iron ion binding / heme binding / endoplasmic reticulum Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Podust, L.M. | ||||||
![]() | ![]() Title: Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma Cruzi Cyp51 as Anti-Chagas Agents. Authors: Choi, J.Y. / Calvet, C.M. / Gunatilleke, S.S. / Ruiz, C. / Cameron, M.D. / Mckerrow, J.H. / Podust, L.M. / Roush, W.R. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 365.1 KB | Display | ![]() |
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PDB format | ![]() | 298.5 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.9 MB | Display | ![]() |
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Full document | ![]() | 3 MB | Display | |
Data in XML | ![]() | 67.4 KB | Display | |
Data in CIF | ![]() | 89.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2x2nS 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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2 | ![]()
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3 | ![]()
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4 | ![]()
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Unit cell |
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Components
#1: Protein | Mass: 53001.582 Da / Num. of mol.: 4 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-HEM / #3: Chemical | ChemComp-18I / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.76 Å3/Da / Density % sol: 55.5 % / Description: NONE |
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Crystal grow | pH: 7.5 Details: 12% PENTAERYTHRITOL PROPOXYLATE (5/4 PO/OH), 50 MM KCL, 50 MM HEPES, PH 7.5, 10% JEFFAMINE 600 |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Feb 24, 2012 / Details: MIRRORS |
Radiation | Monochromator: SI (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.11587 Å / Relative weight: 1 |
Reflection | Resolution: 2.67→100.48 Å / Num. obs: 64156 / % possible obs: 99.9 % / Observed criterion σ(I): 1.5 / Redundancy: 4.1 % / Biso Wilson estimate: 81.7 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 7.7 |
Reflection shell | Resolution: 2.67→2.81 Å / Redundancy: 4.1 % / Rmerge(I) obs: 0.89 / Mean I/σ(I) obs: 1.4 / % possible all: 99.9 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2X2N Resolution: 2.67→87.88 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.915 / SU B: 13.57 / SU ML: 0.282 / Cross valid method: THROUGHOUT / ESU R: 1.204 / ESU R Free: 0.363 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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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: 66.088 Å2
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Refinement step | Cycle: LAST / Resolution: 2.67→87.88 Å
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Refine LS restraints |
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