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- PDB-1ea1: Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobact... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1ea1 | ||||||
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Title | Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole | ||||||
![]() | CYTOCHROME P450 51-LIKE RV0764C | ||||||
![]() | OXIDOREDUCTASE / CYTOCHROME P450 / 14 ALPHA-STEROL DEMETHYLASE / AZOLE INHIBITORS | ||||||
Function / homology | ![]() sterol 14alpha-demethylase (ferredoxin) / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / sterol biosynthetic process / sterol metabolic process / bile acid biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity ...sterol 14alpha-demethylase (ferredoxin) / sterol 14alpha-demethylase / sterol 14-demethylase activity / steroid 7-alpha-hydroxylase activity / oxysterol 7-alpha-hydroxylase activity / sterol biosynthetic process / sterol metabolic process / bile acid biosynthetic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / cholesterol homeostasis / oxidoreductase activity / iron ion binding / heme binding / cytoplasm / cytosol Similarity search - Function | ||||||
Biological species | ![]() ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Podust, L.M. / Poulos, T.L. / Waterman, M.R. | ||||||
![]() | ![]() Title: Crystal Structure of Cytochrome P450 14Alpha -Sterol Demethylase (Cyp51) from Mycobacterium Tuberculosis in Complex with Azole Inhibitors Authors: Podust, L.M. / Poulos, T.L. / Waterman, M.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 | ![]() | 108.2 KB | Display | ![]() |
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PDB format | ![]() | 80.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 537.7 KB | Display | ![]() |
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Full document | ![]() | 545.3 KB | Display | |
Data in XML | ![]() | 11.5 KB | Display | |
Data in CIF | ![]() | 17.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1e9xSC 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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Components
#1: Protein | Mass: 51499.332 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Details: CYS 394 BINDS HEME IRON. FLUCONAZOLE IS BOUND IN THE ACTIVE SITE COORDINATING HEME IRON AS A SIXTH LIGAND Source: (gene. exp.) ![]() ![]() ![]() ![]() |
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#2: Chemical | ChemComp-HEM / |
#3: Chemical | ChemComp-TPF / |
#4: Water | ChemComp-HOH / |
Compound details | CHAIN A HIS-TAGGED |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.04 Å3/Da / Density % sol: 38 % | ||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | pH: 7.5 Details: 20% PEG 4000, 10% ISOPROPANOL, 0.1 M HEPES, PH=7.5, 4-PHENYLIMIDAZOLE IN SATURATING CONCENTRATION FLUCONAZOLE WAS INTRODUCED INTO THE BINDING SITE BY REPLACEMENT OF 4-PHENYLIMIDAZOLE USING ...Details: 20% PEG 4000, 10% ISOPROPANOL, 0.1 M HEPES, PH=7.5, 4-PHENYLIMIDAZOLE IN SATURATING CONCENTRATION FLUCONAZOLE WAS INTRODUCED INTO THE BINDING SITE BY REPLACEMENT OF 4-PHENYLIMIDAZOLE USING CRYSTAL SOAKING PROCEDURE., pH 7.50 | ||||||||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 22 ℃ / Method: vapor diffusion, hanging drop | ||||||||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU IMAGE PLATE / Detector: IMAGE PLATE / Date: Jul 15, 2000 / Details: MIRROR |
Radiation | Monochromator: NI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→40 Å / Num. obs: 37242 / % possible obs: 95 % / Observed criterion σ(I): 0 / Redundancy: 2.9 % / Biso Wilson estimate: 24.6 Å2 / Rsym value: 0.103 / Net I/σ(I): 9.7 |
Reflection shell | Resolution: 2.2→2.28 Å / Redundancy: 2.2 % / Mean I/σ(I) obs: 2 / Rsym value: 0.465 / % possible all: 84.9 |
Reflection | *PLUS Num. measured all: 109615 / Rmerge(I) obs: 0.103 |
Reflection shell | *PLUS % possible obs: 84.9 % / Rmerge(I) obs: 0.465 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 1E9X Resolution: 2.21→38 Å / Rfactor Rfree error: 0.004 / Data cutoff high absF: 136848.8 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0
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Solvent computation | Solvent model: FLAT MODEL / Bsol: 41.8001 Å2 / ksol: 0.376809 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 32.8 Å2
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Refine analyze |
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Refinement step | Cycle: LAST / Resolution: 2.21→38 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.2→2.34 Å / Rfactor Rfree error: 0.015 / Total num. of bins used: 6
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Software | *PLUS Name: CNS / Version: 1 / Classification: refinement | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement | *PLUS Rfactor obs: 0.2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refine LS restraints | *PLUS
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