|Entry||Database: PDB / ID: 3r8g|
|Title||AKR1C3 complex with ibuprofen|
|Components||Aldo-keto reductase family 1 member C3|
|Keywords||OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / TIM barrel / ibuprofen / oxidoreductase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex|
|Function / homology|
Function and homology information
prostaglandin D2 11-ketoreductase activity / cellular response to corticosteroid stimulus / regulation of testosterone biosynthetic process / prostaglandin-F synthase / prostaglandin-F synthase activity / testosterone 17beta-dehydrogenase (NADP+) / cellular response to prostaglandin stimulus / negative regulation of retinoic acid biosynthetic process / 3beta(or 20alpha)-hydroxysteroid dehydrogenase / ketoreductase activity ...prostaglandin D2 11-ketoreductase activity / cellular response to corticosteroid stimulus / regulation of testosterone biosynthetic process / prostaglandin-F synthase / prostaglandin-F synthase activity / testosterone 17beta-dehydrogenase (NADP+) / cellular response to prostaglandin stimulus / negative regulation of retinoic acid biosynthetic process / 3beta(or 20alpha)-hydroxysteroid dehydrogenase / ketoreductase activity / 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) / 5alpha-androstane-3beta,17beta-diol dehydrogenase activity / cellular response to prostaglandin D stimulus / 15-hydroxyprostaglandin-D dehydrogenase (NADP+) activity / farnesol catabolic process / macromolecule metabolic process / cellular response to jasmonic acid stimulus / 3alpha-hydroxysteroid 3-dehydrogenase / delta4-3-oxosteroid 5beta-reductase activity / geranylgeranyl reductase activity / phenanthrene 9,10-monooxygenase activity / 3alpha(or 20beta)-hydroxysteroid dehydrogenase / androstan-3-alpha,17-beta-diol dehydrogenase activity / testosterone dehydrogenase (NAD+) activity / androsterone dehydrogenase activity / RA biosynthesis pathway / testosterone biosynthetic process / retinal metabolic process / regulation of retinoic acid receptor signaling pathway / dihydrotestosterone 17-beta-dehydrogenase activity / ketosteroid monooxygenase activity / steroid dehydrogenase activity / Synthesis of bile acids and bile salts via 24-hydroxycholesterol / testosterone 17-beta-dehydrogenase (NADP+) activity / progesterone metabolic process / 17beta-estradiol 17-dehydrogenase / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / 17-beta-hydroxysteroid dehydrogenase (NAD+) activity / aldo-keto reductase (NADP) activity / NAD-retinol dehydrogenase activity / cyclooxygenase pathway / positive regulation of endothelial cell apoptotic process / prostaglandin H2 endoperoxidase reductase activity / NADP-retinol dehydrogenase activity / Oxidoreductases; Acting on the CH-OH group of donors; With NAD+ or NADP+ as acceptor / oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor / daunorubicin metabolic process / doxorubicin metabolic process / retinal dehydrogenase activity / bile acid binding / prostaglandin metabolic process / retinoid metabolic process / alditol:NADP+ 1-oxidoreductase activity / renal absorption / steroid metabolic process / Synthesis of bile acids and bile salts via 27-hydroxycholesterol / Synthesis of bile acids and bile salts via 7alpha-hydroxycholesterol / Retinoid metabolism and transport / keratinocyte differentiation / cellular response to calcium ion / cellular response to starvation / response to nutrient / positive regulation of cell death / cellular response to cadmium ion / cellular response to reactive oxygen species / male gonad development / positive regulation of reactive oxygen species metabolic process / positive regulation of protein kinase B signaling / G protein-coupled receptor signaling pathway / positive regulation of cell population proliferation / extracellular exosome / nucleus / cytosol / cytoplasm
Similarity search - Function
Aldo-keto reductase family 1 member C / Aldo/keto reductase family putative active site signature. / Aldo/keto reductase family signature 1. / Aldo/keto reductase family signature 2. / Aldo/keto reductase, conserved site / NADP-dependent oxidoreductase domain / Aldo-keto reductase / NADP-dependent oxidoreductase domain / Aldo/keto reductase family / NADP-dependent oxidoreductase domain superfamily ...Aldo-keto reductase family 1 member C / Aldo/keto reductase family putative active site signature. / Aldo/keto reductase family signature 1. / Aldo/keto reductase family signature 2. / Aldo/keto reductase, conserved site / NADP-dependent oxidoreductase domain / Aldo-keto reductase / NADP-dependent oxidoreductase domain / Aldo/keto reductase family / NADP-dependent oxidoreductase domain superfamily / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / Aldo-keto reductase family 1 member C3
Similarity search - Component
|Biological species||Homo sapiens (human)|
|Method||X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.799 Å|
|Authors||Yosaatmadja, Y. / Teague, R.M. / Flanagan, J.U. / Squire, C.J.|
|Citation||Journal: Plos One / Year: 2012|
Title: Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3.
Authors: Flanagan, J.U. / Yosaatmadja, Y. / Teague, R.M. / Chai, M.Z. / Turnbull, A.P. / Squire, C.J.
|Structure viewer||Molecule: |
Downloads & links
A: Aldo-keto reductase family 1 member C3
|#1: Protein|| |
Mass: 37977.371 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: AKR1C3, DDH1, HSD17B5, KIAA0119, PGFS / Plasmid: pET21B / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: P42330, Oxidoreductases, EC: 188.8.131.52, indanol dehydrogenase, prostaglandin-F synthase, EC: 184.108.40.206, testosterone 17beta-dehydrogenase (NADP+), trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
|#2: Chemical|| ChemComp-NAP / |
|#3: Chemical|| ChemComp-IZP / (|
|#4: Chemical|| ChemComp-EDO / |
|#5: Water|| ChemComp-HOH / |
|Experiment||Method: X-RAY DIFFRACTION / Number of used crystals: 1|
|Crystal||Density Matthews: 2.36 Å3/Da / Density % sol: 47.91 %|
|Crystal grow||Temperature: 275 K / Method: vapor diffusion, hanging drop|
Details: 200 mM sodium acetate, 20% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 275K
|Diffraction||Mean temperature: 100 K|
|Diffraction source||Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.979417 Å|
|Detector||Type: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 14, 2011|
|Radiation||Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray|
|Radiation wavelength||Wavelength: 0.979417 Å / Relative weight: 1|
|Reflection||Resolution: 1.799→19.73 Å / Num. all: 34038 / Num. obs: 34038 / % possible obs: 99.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7 % / Rmerge(I) obs: 0.074 / Net I/σ(I): 17.3|
|Reflection shell||Resolution: 1.799→1.9 Å / Redundancy: 7 % / Rmerge(I) obs: 0.576 / Mean I/σ(I) obs: 3.3 / Num. unique all: 4837 / % possible all: 98.8|
|Refinement||Method to determine structure: MOLECULAR REPLACEMENT|
Starting model: PDB ENTRY 2FGB
Resolution: 1.799→19.73 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.937 / SU B: 4.383 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.111 / ESU R Free: 0.112 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
|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: 20.848 Å2|
|Refinement step||Cycle: LAST / Resolution: 1.799→19.73 Å|
|Refine LS restraints|
|LS refinement shell||Resolution: 1.799→1.845 Å / Total num. of bins used: 20 |
|Refinement TLS params.||Method: refined / Origin x: 7.19 Å / Origin y: 5.454 Å / Origin z: 10.729 Å|
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