Structure of PDB 4jq4 Chain B

Receptor sequence
>4jq4B (length=314) Species: 9606 (Homo sapiens) [Search protein sequence]
SKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSA
HVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERS
LKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAME
KCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKL
LDFCKSKDIVLVAYSALGSHPWVDPNSPVLLEDPVLCALAKKHKRTPALI
ALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRY
LTLDIFAGPPNYPF
3D structure
PDB4jq4 Structural basis of NSAID selectivity for the aldo-keto reductase 1C family
ChainB
Resolution1.52 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) D48 Y53 K82 H115
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 IMN B Y55 H117 I129 W227 L306 L308 Y53 H115 I127 W222 L301 L303 BindingDB: IC50=75000nM,Ki=>100000nM
BS02 NAP B G22 T23 Y24 D50 Y55 H117 Q190 Y216 S217 L219 S221 A253 L268 K270 S271 Y272 R276 Q279 N280 G20 T21 Y22 D48 Y53 H115 Q188 Y214 S215 L217 S219 A248 L263 K265 S266 Y267 R271 Q274 N275
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:4jq4, PDBe:4jq4, PDBj:4jq4
PDBsum4jq4
PubMed
UniProtP52895|AK1C2_HUMAN Aldo-keto reductase family 1 member C2 (Gene Name=AKR1C2)

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