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Yorodumi- PDB-2w0b: CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENY... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2w0b | ||||||
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Title | CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR 3-{[(4-METHYLPHENYL)SULFONYL]AMINO}PROPYL PYRIDIN-4-YLCARBAMATE | ||||||
Components | CYTOCHROME P450 51 | ||||||
Keywords | OXIDOREDUCTASE / STEROID BIOSYNTHESIS / PROTEIN-INHIBITOR COMPLEX / METAL-BINDING / LIPID SYNTHESIS / NADP / IRON / HEME / CYTOPLASM / MONOOXYGENASE / STEROL BIOSYNTHESIS | ||||||
Function / homology | Function and homology information sterol 14alpha-demethylase (ferredoxin) / sterol 14alpha-demethylase / sterol 14-demethylase activity / sterol biosynthetic process / sterol metabolic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / oxidoreductase activity / iron ion binding / heme binding ...sterol 14alpha-demethylase (ferredoxin) / sterol 14alpha-demethylase / sterol 14-demethylase activity / sterol biosynthetic process / sterol metabolic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen / monooxygenase activity / oxidoreductase activity / iron ion binding / heme binding / cytosol / cytoplasm Similarity search - Function | ||||||
Biological species | MYCOBACTERIUM TUBERCULOSIS (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.56 Å | ||||||
Authors | Podust, L.M. | ||||||
Citation | Journal: Plos Negl Trop Dis / Year: 2009 Title: Trypanosoma cruzi CYP51 inhibitor derived from a Mycobacterium tuberculosis screen hit. Authors: Chen, C.K. / Doyle, P.S. / Yermalitskaya, L.V. / Mackey, Z.B. / Ang, K.K. / McKerrow, J.H. / Podust, L.M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2w0b.cif.gz | 203.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2w0b.ent.gz | 161 KB | Display | PDB format |
PDBx/mmJSON format | 2w0b.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/w0/2w0b ftp://data.pdbj.org/pub/pdb/validation_reports/w0/2w0b | HTTPS FTP |
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-Related structure data
Related structure data | 2w09C 2w0aC 1x8vS 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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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 51477.285 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Details: 4XHIS TAG AT THE C-TERMINUS / Source: (gene. exp.) MYCOBACTERIUM TUBERCULOSIS (bacteria) / Strain: H37RV / Plasmid: PET17B / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): HMS174(DE3) References: UniProt: P0A512, UniProt: P9WPP9*PLUS, sterol 14alpha-demethylase | ||||
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#2: Chemical | ChemComp-HEM / | ||||
#3: Chemical | ChemComp-CMW / | ||||
#4: Water | ChemComp-HOH / | ||||
Compound details | ENGINEEREDNonpolymer details | PROTOPORPH | Sequence details | MUTATIONS C37L, C442A ENGINEERED | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.09 Å3/Da / Density % sol: 40 % / Description: NONE |
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Crystal grow | Temperature: 296 K / pH: 7.5 Details: 15% PEG4000, 2% ISOPROPANOL, 0.1 M HEPES, PH=7.5, T=23 C |
-Data collection
Diffraction | Mean temperature: 110 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Apr 5, 2006 Details: SAGITTAL FOCUSING CRYSTAL AND VERTICALLY FOCUSING DOUBLE MIRROR |
Radiation | Monochromator: SI (220) DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.56→50 Å / Num. obs: 63021 / % possible obs: 99.5 % / Observed criterion σ(I): 0 / Redundancy: 5.5 % / Biso Wilson estimate: 15.2 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 32.1 |
Reflection shell | Resolution: 1.56→1.62 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.3 / Mean I/σ(I) obs: 4.3 / % possible all: 99.1 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1X8V Resolution: 1.56→67.27 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.946 / SU B: 2.695 / SU ML: 0.046 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.086 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 1-2, 216-222, 450-451 ARE DISORDERED DISORDERED REGIONS WERE OMITTED FROM THE STRUCTURE
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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: 14.75 Å2
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Refinement step | Cycle: LAST / Resolution: 1.56→67.27 Å
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Refine LS restraints |
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