Structure of PDB 4jtr Chain A

Receptor sequence
>4jtrA (length=316) Species: 9606 (Homo sapiens) [Search protein sequence]
KYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAH
VYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSL
KNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEK
CKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLL
DFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPA
LIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNV
RYLTLDIFAGPPNYPF
3D structure
PDB4jtr Structural basis of NSAID selectivity for the AKR1C family
ChainA
Resolution1.3 Å
3D
structure
Catalytic site residues are labeled in the structure
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Enzymatic activity
Catalytic site (original residue number in PDB) D50 Y55 K84 H117
Catalytic site (residue number reindexed from 1) D47 Y52 K81 H114
Enzyme Commision number 1.-.-.-
1.1.1.112: indanol dehydrogenase.
1.1.1.209: 3(or 17)alpha-hydroxysteroid dehydrogenase.
1.1.1.357: 3alpha-hydroxysteroid 3-dehydrogenase.
1.1.1.53: 3alpha(or 20beta)-hydroxysteroid dehydrogenase.
1.1.1.62: 17beta-estradiol 17-dehydrogenase.
1.3.1.20: trans-1,2-dihydrobenzene-1,2-diol dehydrogenase.
Interaction with ligand
Site
#		 Ligand Ligand
chain		 Binding residues on receptor
(original residue number in PDB)		 Binding residues on receptor
(residue number reindexed from 1)		 Binding affinity
BS01 IBP A V54 Y55 W86 H117 W227 L308 V51 Y52 W83 H114 W224 L305 BindingDB: IC50=42400nM
BS02 NAP A G22 T23 Y24 D50 Y55 H117 Q190 Y216 S217 L219 S221 H222 A253 L268 K270 S271 R276 Q279 N280 G19 T20 Y21 D47 Y52 H114 Q187 Y213 S214 L216 S218 H219 A250 L265 K267 S268 R273 Q276 N277
Gene Ontology
Molecular Function
GO:0004032 aldose reductase (NADPH) activity
GO:0004303 estradiol 17-beta-dehydrogenase [NAD(P)+] activity
GO:0016491 oxidoreductase activity
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0031406 carboxylic acid binding
GO:0032052 bile acid binding
GO:0047023 androsterone dehydrogenase activity
GO:0047044 androstan-3-alpha,17-beta-diol dehydrogenase activity
GO:0047086 ketosteroid monooxygenase activity
GO:0047115 trans-1,2-dihydrobenzene-1,2-diol dehydrogenase activity
GO:0047718 indanol dehydrogenase activity
Biological Process
GO:0006693 prostaglandin metabolic process
GO:0007186 G protein-coupled receptor signaling pathway
GO:0007586 digestion
GO:0008202 steroid metabolic process
GO:0008284 positive regulation of cell population proliferation
GO:0030855 epithelial cell differentiation
GO:0042448 progesterone metabolic process
GO:0044597 daunorubicin metabolic process
GO:0044598 doxorubicin metabolic process
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0071395 cellular response to jasmonic acid stimulus
GO:0071799 cellular response to prostaglandin D stimulus
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jtr, PDBe:4jtr, PDBj:4jtr
PDBsum4jtr
PubMed
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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