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- PDB-2x2n: X-ray structure of cyp51 from trypanosoma brucei in complex with ... -
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Open data
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Basic information
Entry | Database: PDB / ID: 2x2n | ||||||
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Title | X-ray structure of cyp51 from trypanosoma brucei in complex with posaconazole in two different conformations | ||||||
![]() | LANOSTEROL 14-ALPHA-DEMETHYLASE | ||||||
![]() | OXIDOREDUCTASE / P450 / METAL-BINDING / METHYLTRANSFERASE / 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 | ![]() ![]() ![]() | ||||||
![]() | Chen, C.-K. / Leung, S.S.F. / Guilbert, C. / Jacobson, M. / McKerrow, J.H. / Podust, L.M. | ||||||
![]() | ![]() Title: Structural Characterization of Cyp51 from Trypanosoma Cruzi and Trypanosoma Brucei Bound to the Antifungal Drugs Posaconazole and Fluconazole Authors: Chen, C.-K. / Leung, S.S.F. / Guilbert, C. / Jacobson, M. / Mckerrow, J.H. / Podust, L.M. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 600.2 KB | Display | ![]() |
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PDB format | ![]() | 495.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.6 MB | Display | ![]() |
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Full document | ![]() | 2.6 MB | Display | |
Data in XML | ![]() | 72.2 KB | Display | |
Data in CIF | ![]() | 94.5 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 2wuzC ![]() 2wv2SC ![]() 2wx2C 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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Unit cell |
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Noncrystallographic symmetry (NCS) | NCS domain:
NCS domain segments: Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: ARG / End label comp-ID: ARG / Refine code: 4 / Auth seq-ID: 30 - 475 / Label seq-ID: 16 - 461
NCS oper:
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Components
#1: Protein | Mass: 53801.492 Da / Num. of mol.: 4 / Fragment: RESIDUES 22-481 / Mutation: YES Source method: isolated from a genetically manipulated source Details: FIRST 21 RESIDUES UPSTREAM OF K22 WERE REPLACED WITH THE FRAGMENT MAKKKKK, 8XHIS TAG AT THE C-TERMINUS AND THREE MUTATIONS IN THE CODING SEQUENCE E249A/E250A/E251A WERE ENGINEERED Source: (gene. exp.) ![]() ![]() ![]() ![]() #2: Chemical | ChemComp-HEM / #3: Chemical | ChemComp-X2N / #4: Water | ChemComp-HOH / | Compound details | ENGINEERED RESIDUE IN CHAIN A, GLU 249 TO ALA ENGINEERED RESIDUE IN CHAIN A, GLU 250 TO ALA ...ENGINEERED | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.65 Å3/Da / Density % sol: 53.6 % / Description: NONE |
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Crystal grow | pH: 8 / Details: 6% PEG 4000, 2% TACSIMATE, PH 8.0, 2% DMSO |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Dec 2, 2009 / Details: MIRRORS |
Radiation | Monochromator: SI (111) DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.11588 Å / Relative weight: 1 |
Reflection | Resolution: 2.6→21.25 Å / Num. obs: 71168 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 3.9 % / Biso Wilson estimate: 62.1 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 9.2 |
Reflection shell | Resolution: 2.6→2.74 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.77 / Mean I/σ(I) obs: 1.7 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 2WV2 Resolution: 2.6→102.9 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.912 / SU B: 28.089 / SU ML: 0.262 / Cross valid method: THROUGHOUT / ESU R Free: 0.325 / 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: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 45.77 Å2
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Refinement step | Cycle: LAST / Resolution: 2.6→102.9 Å
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Refine LS restraints |
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