Brand  (β version)

PDB ID: 4JTQ

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Ligands
Code Name Style Show Link
FLP Flurbiprofen PoSSuM
NAP Nadp nicotinamide-adenine-dinucleotide phosphate PoSSuM
EDO 1,2-ethanediol PoSSuM
Non-standard Residues
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Glycosylation
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Structure summary

Code : 4JTQ   PDBj   RCSB PDB   PDBe
Header : Oxidoreductase/Oxidoreductase inhibitor
Title : AKR1C2 complex with flurbiprofen
Release Data : 2014-04-02
Compound :
mol_id molecule chains synonym
1 Aldo-keto reductase family 1 member C2 A,B 3-alpha-HSD3, Chlordecone reductase homolog HAKRD, Dihydrodiol dehydrogenase 2, DD-2, DD2, Dihydrodiol dehydrogenase/bile acid-binding protein, DD/BABP, Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase, Type III 3-alpha-hydroxysteroid dehydrogenase
ec: 1.-.-.-, 1.3.1.20, 1.1.1.213
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: AKR1C2, DDH2
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pET22b
Authors : Yosaatmadja, Y., Flanagan, J.U., Squire, C.J.
Keywords : oxido-reductase, Oxidoreductase-Oxidoreductase inhibitor complex
Exp. method : X-RAY DIFFRACTION ( 1.60 Å )
Citation :

Structural basis of NSAID selectivity for the AKR1C family

Yosaatmadja, Y.,Flanagan, J.U.,Squire, C.J.
To be Published 

Reaction

Chain : A, B
UniProt : P52895 (AK1C2_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
a 3alpha-hydroxysteroid + NADP(+) = a 3-oxosteroid + H(+) + NADPH 1.1.1.357 PubMed:15929998, PubMed:17034817, PubMed:17442338, PubMed:8573067
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a 3alpha-hydroxysteroid + NAD(+) = a 3-oxosteroid + H(+) + NADH 1.1.1.357 PubMed:15929998, PubMed:17034817, PubMed:17442338, PubMed:8573067
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5alpha-androstane-3alpha,17beta-diol + NADP(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADPH - PubMed:10998348, PubMed:14672942, PubMed:19218247
right-to-left
5alpha-androstane-3alpha,17beta-diol + NAD(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADH 1.1.1.53 PubMed:10998348, PubMed:14672942
right-to-left PubMed:10998348
5alpha-androstane-3alpha,17beta-diol + NAD(+) = androsterone + H(+) + NADH - PubMed:14672942
left-to-right
17beta-estradiol + NADP(+) = estrone + H(+) + NADPH 1.1.1.62 PubMed:10998348
right-to-left
17beta-estradiol + NAD(+) = estrone + H(+) + NADH 1.1.1.62 PubMed:10998348
right-to-left
(20S)-hydroxypregn-4-en-3-one + NADP(+) = H(+) + NADPH + progesterone - PubMed:10998348
right-to-left
(20S)-hydroxypregn-4-en-3-one + NAD(+) = H(+) + NADH + progesterone - PubMed:10998348
right-to-left
androsterone + NADP(+) = 5alpha-androstan-3,17-dione + H(+) + NADPH 1.1.1.209 PubMed:10998348
left-to-right
(3beta,5alpha,17beta)-3-hydroxy-androstan-17-yl sulfate + NADP(+) = 5alpha-dihydrotestosterone sulfate + H(+) + NADPH - PubMed:19218247
right-to-left
(1R,2R)-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + H(+) + NADPH 1.3.1.20 PubMed:8573067
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(S)-indan-1-ol + NAD(+) = H(+) + indan-1-one + NADH 1.1.1.112 PubMed:8573067
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(S)-indan-1-ol + NADP(+) = H(+) + indan-1-one + NADPH 1.1.1.112 PubMed:8573067
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