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Open data
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Basic information
Entry | Database: PDB / ID: 3ruk | ||||||
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Title | Human Cytochrome P450 CYP17A1 in complex with Abiraterone | ||||||
![]() | Steroid 17-alpha-hydroxylase/17,20 lyase | ||||||
![]() | OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / cytochrome P450 / CYP17A1 / P450 17A1 / monooxygenase / 17a-hydroxylase / 17 / 20-lyase / heme protein / cytochrome P450 oxidoreductase / Abiraterone / Zytiga / 17a-hydroxylation / membrane / microsome / endoplasmic reticulum / Galeterone / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex | ||||||
Function / homology | ![]() Defective CYP17A1 causes AH5 / steroid 17alpha-monooxygenase / 17alpha-hydroxyprogesterone deacetylase / steroid 17-alpha-monooxygenase activity / : / glucocorticoid biosynthetic process / Androgen biosynthesis / hormone biosynthetic process / Glucocorticoid biosynthesis / androgen biosynthetic process ...Defective CYP17A1 causes AH5 / steroid 17alpha-monooxygenase / 17alpha-hydroxyprogesterone deacetylase / steroid 17-alpha-monooxygenase activity / : / glucocorticoid biosynthetic process / Androgen biosynthesis / hormone biosynthetic process / Glucocorticoid biosynthesis / androgen biosynthetic process / sex differentiation / progesterone metabolic process / steroid biosynthetic process / steroid metabolic process / oxygen binding / iron ion binding / axon / neuronal cell body / heme binding / endoplasmic reticulum membrane / endoplasmic reticulum Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | DeVore, N.M. / Scott, E.E. | ||||||
![]() | ![]() Title: Structures of cytochrome P450 17A1 with prostate cancer drugs abiraterone and TOK-001. Authors: Devore, N.M. / Scott, E.E. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 378.5 KB | Display | ![]() |
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PDB format | ![]() | 309.6 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.6 MB | Display | ![]() |
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Full document | ![]() | 2.7 MB | Display | |
Data in XML | ![]() | 70.3 KB | Display | |
Data in CIF | ![]() | 92.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related 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: 55740.141 Da / Num. of mol.: 4 / Fragment: unp residues 24-508 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-HEM / #3: Chemical | ChemComp-AER / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.53 Å3/Da / Density % sol: 51.38 % |
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Crystal grow | Temperature: 298 K / pH: 8.5 Details: 30% PEG 3350, 0.175 M Tris, 0.30 M ammonium sulfate, 3% glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: MARMOSAIC 325 mm CCD / Detector: CCD / Date: Nov 26, 2010 / Details: RH COATED FLAT MIRROR, TOROIDAL FOCUSING MIRROR |
Radiation | Monochromator: DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97946 Å / Relative weight: 1 |
Reflection | Resolution: 2.6→40.49 Å / Num. obs: 70364 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 7.5 % / Biso Wilson estimate: 56.2 Å2 / Net I/σ(I): 9.6 |
Reflection shell | Resolution: 2.6→2.67 Å / Redundancy: 7.5 % / Mean I/σ(I) obs: 2.1 / % possible all: 100 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: CYP2R1 Resolution: 2.6→40.49 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.89 / SU B: 13.297 / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.368 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES
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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: MASK | |||||||||||||||||||||||||
Displacement parameters | Biso mean: 42.64 Å2
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Refine analyze | Luzzati coordinate error obs: 0.3442 Å | |||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.6→40.49 Å
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LS refinement shell | Resolution: 2.6→2.667 Å / Total num. of bins used: 20
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