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- PDB-4nkv: Human steroidogenic cytochrome P450 17A1 mutant A105L with inhibi... -
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Open data
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Basic information
Entry | Database: PDB / ID: 4nkv | ||||||
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Title | Human steroidogenic cytochrome P450 17A1 mutant A105L with inhibitor abiraterone | ||||||
![]() | Steroid 17-alpha-hydroxylase/17,20 lyase | ||||||
![]() | OXIDOREDUCTASE / LYASE/INHIBITOR / heme protein / monooxygenase / steroid 17alpha-hydroxylase / steroid C17 / 20 lyase / NADPH-cytochrome P450 reductase / cytochrome b5 / endoplasmic reticulum membrane / LYASE-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 | ![]() ![]() ![]() | ||||||
![]() | Scott, E.E. / Petrunak, E.M. | ||||||
![]() | ![]() Title: Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates. Authors: Petrunak, E.M. / DeVore, N.M. / Porubsky, P.R. / 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 | ![]() | 711.8 KB | Display | ![]() |
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PDB format | ![]() | 601.8 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 2.7 MB | Display | ![]() |
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Full document | ![]() | 2.7 MB | Display | |
Data in XML | ![]() | 68.6 KB | Display | |
Data in CIF | ![]() | 90.7 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 4nkwC ![]() 4nkxC ![]() 4nkyC ![]() 4nkzC ![]() 3swzS 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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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: 55782.223 Da / Num. of mol.: 4 / Fragment: UNP residues 24-508 / Mutation: A105L 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: 2.61 Å3/Da / Density % sol: 52.88 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 100 mM Tris-HCl, 150 mM magnesium chloride hexahydrate, 25% PEG4000, 6% glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 17, 2013 / Details: Rh coated mirror, K-B focusing mirror |
Radiation | Monochromator: Liquid nitrogen-cooled double crystal Si(111) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.646→39.31 Å / Num. obs: 68380 / % possible obs: 99.3 % / Redundancy: 6.6 % |
Reflection shell | Resolution: 2.646→2.79 Å / Redundancy: 6.5 % / Num. unique all: 9523 / % possible all: 96.1 |
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Processing
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Refinement | Method to determine structure: ![]() Starting model: PDB ENTRY 3SWZ Resolution: 2.646→38.592 Å / SU ML: 0.41 / σ(F): 1.34 / Phase error: 26.63 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: LAST / Resolution: 2.646→38.592 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 25
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