Brand  (β version)

PDB ID: 3C3U

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Ligands
Code Name Style Show Link
C2U 3,5-dichloro-2-hydroxybenzoic acid PoSSuM
NAP Nadp nicotinamide-adenine-dinucleotide phosphate PoSSuM
ZN Zinc ion PoSSuM
Non-standard Residues
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Structure summary

Code : 3C3U   PDBj   RCSB PDB   PDBe
Header : OXIDOREDUCTASE
Title : Crystal structure of AKR1C1 in complex with NADP and 3,5-dichlorosalicylic acid
Release Data : 2008-08-26
Compound :
mol_id molecule chains synonym
1 Aldo-keto reductase family 1 member C1 A AKR1C1, 20-alpha-hydroxysteroid dehydrogenase, 20-alpha-HSD, Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase, High-affinity hepatic bile acid-binding protein, HBAB, Chlordecone reductase homolog HAKRC, Dihydrodiol dehydrogenase 1/2, DD1/DD2
ec: 1.1.1.149
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:562)
gene: AKR1C1, DDH, DDH1
expression_system_strain: pKKDD1
expression_system_vector_type: Plasmid
expression_system_plasmid: pKK223-3
Authors : Dhagat, U., El-Kabbani, O.
Keywords : Aldo-keto reductase, 20 alpha hydroxysteroid dehydrogenase, AKR1C1, Cytoplasm, NADP, Oxidoreductase
Exp. method : X-RAY DIFFRACTION ( 1.80 Å )
Citation :

Selectivity determinants of inhibitor binding to human 20alpha-hydroxysteroid dehydrogenase: crystal structure of the enzyme in ternary complex with coenzyme and the potent inhibitor 3,5-dichlorosalicylic acid

Dhagat, U.,Endo, S.,Sumii, R.  et al.
(2008)  J.Med.Chem.  51 : 4844 - 4848

PubMed: 18620380
DOI: 10.1021/jm8003575

Reaction

Chain : A
UniProt : Q04828 (AK1C1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
a 3alpha-hydroxysteroid + NADP(+) = a 3-oxosteroid + H(+) + NADPH 1.1.1.357 PubMed:10998348, PubMed:11013348
-
a 3alpha-hydroxysteroid + NAD(+) = a 3-oxosteroid + H(+) + NADH 1.1.1.357 PubMed:10998348, PubMed:11013348
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(17R,20S)-17,20-dihydroxypregn-4-en-3-one + NADP(+) = 17alpha- hydroxyprogesterone + H(+) + NADPH 1.1.1.149 PubMed:11013348
right-to-left
(17R,20S)-17,20-dihydroxypregn-4-en-3-one + NAD(+) = 17alpha- hydroxyprogesterone + H(+) + NADH 1.1.1.149 PubMed:11013348
right-to-left
(20S)-hydroxypregn-4-en-3-one + NADP(+) = H(+) + NADPH + progesterone - PubMed:10998348, PubMed:11013348
right-to-left PubMed:10998348
(20S)-hydroxypregn-4-en-3-one + NAD(+) = H(+) + NADH + progesterone - PubMed:10998348
right-to-left PubMed:10998348, PubMed:11013348
(1R,2R)-1,2-dihydrobenzene-1,2-diol + NADP(+) = catechol + H(+) + NADPH 1.3.1.20 PubMed:8486699, 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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5alpha-androstane-3alpha,17beta-diol + NADP(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADPH - PubMed:10998348, PubMed:14672942
right-to-left
5alpha-androstane-3beta,17beta-diol + NADP(+) = 17beta- hydroxy-5alpha-androstan-3-one + H(+) + NADPH 1.1.1.210 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
right-to-left
17beta-hydroxy-5alpha-androstan-3-one + NADP(+) = 5alpha- androstan-3,17-dione + H(+) + NADPH - PubMed:10998348
right-to-left
androsterone + NADP(+) = 5alpha-androstan-3,17-dione + H(+) + NADPH 1.1.1.209 PubMed:10998348
right-to-left
androsterone + H(+) + NADPH = 5alpha-androstane-3alpha,17beta- diol + NADP(+) - PubMed:10998348
right-to-left
5alpha-androstane-3alpha,17beta-diol + NAD(+) = androsterone + H(+) + NADH - PubMed:10998348
right-to-left
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
NADP(+) + testosterone = androst-4-ene-3,17-dione + H(+) + NADPH 1.1.1.51 PubMed:10998348
right-to-left
20alpha-hydroxy-5beta-pregnan-3-one + NADP(+) = 5beta-pregnan- 3,20-dione + H(+) + NADPH - PubMed:10998348
right-to-left
3beta-hydroxy-5beta-pregnane-20-one + NADP(+) = 5beta-pregnan- 3,20-dione + H(+) + NADPH - PubMed:10998348
right-to-left
3beta-hydroxy-5beta-pregnane-20-one + H(+) + NADPH = 3beta,20alpha-dihydroxy-5beta-pregnane + NADP(+) - PubMed:10998348
left-to-right
(3beta,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate + NADP(+) = 5alpha-dihydrotestosterone sulfate + H(+) + NADPH - PubMed:19218247
right-to-left