Brand  (β version)

PDB ID: 3TFQ

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Ligands
Code Name Style Show Link
NAP Nadp nicotinamide-adenine-dinucleotide phosphate PoSSuM
07M 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1h-pyrano[3,4-C]pyridine-5-carbonitrile PoSSuM
Non-standard Residues
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Structure summary

Code : 3TFQ   PDBj   RCSB PDB   PDBe
Header : Oxidoreductase/Oxidoreductase Inhibitor
Title : Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE
Release Data : 2011-11-02
Compound :
mol_id molecule chains synonym
1 Corticosteroid 11-beta-dehydrogenase isozyme 1 A,B,D,E 11-beta-hydroxysteroid dehydrogenase 1, 11-DH, 11-beta-HSD1
ec: 1.1.1.146
mutation: L262R, F278E
Source :
mol_id organism_scientific organism_common expression_system
1 Homo sapiens  (taxid:9606) Human Escherichia coli  (taxid:469008)
gene: HSD11B1, HSD11, HSD11L
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: PET28
Authors : Sheriff, S.
Keywords : 11B-HSD1, SDR, DEHYDROGENASE, HYDROXYSTEROID, INHIBITOR, OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Exp. method : X-RAY DIFFRACTION ( 1.8000 Å )
Citation :

Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1)

Wu, S.C.,Yoon, D.,Chin, J.  et al.
(2011)  Bioorg.Med.Chem.Lett.  21 : 6693 - 6698

PubMed: 21983444
DOI: 10.1016/j.bmcl.2011.09.058

Reaction

Chain : A, B, D, E
UniProt : P28845 (DHI1_HUMAN)
Reaction: EC: Evidence:
Physiological Direction:
an 11beta-hydroxysteroid + NADP(+) = an 11-oxosteroid + H(+) + NADPH 1.1.1.146 PubMed:10497248, PubMed:11481269, PubMed:12460758, PubMed:14973125, PubMed:15152005, PubMed:15280030, PubMed:17070044, PubMed:17593962, PubMed:17919905, PubMed:21453287, PubMed:27927697, PubMed:30902677, PubMed:8319583
right-to-left PubMed:10497248, PubMed:11481269, PubMed:12460758, PubMed:14973125, PubMed:15152005, PubMed:21453287, PubMed:30902677, PubMed:8319583, PubMed:15280030, PubMed:17593962, PubMed:27927697
cortisone + H(+) + NADPH = cortisol + NADP(+) - PubMed:11481269, PubMed:12460758, PubMed:15152005, PubMed:15280030, PubMed:17593962, PubMed:21453287, PubMed:27927697, PubMed:30902677, PubMed:8319583
right-to-left PubMed:12460758, PubMed:15152005, PubMed:21453287, PubMed:30902677, PubMed:8319583, PubMed:15280030, PubMed:17593962, PubMed:27927697
corticosterone + NADP(+) = 11-dehydrocorticosterone + H(+) + NADPH - PubMed:10497248, PubMed:14973125
right-to-left
a 7beta-hydroxysteroid + NADP(+) = a 7-oxosteroid + H(+) + NADPH 1.1.1.201 PubMed:14973125, PubMed:15095019, PubMed:15152005, PubMed:17593962, PubMed:21453287
right-to-left PubMed:14973125, PubMed:15095019, PubMed:15152005, PubMed:21453287, PubMed:17593962
7-oxocholesterol + H(+) + NADPH = 7beta-hydroxycholesterol + NADP(+) - PubMed:14973125, PubMed:15095019, PubMed:15152005
left-to-right
chenodeoxycholate + NADP(+) = 7-oxolithocholate + H(+) + NADPH - PubMed:21453287
right-to-left
7-oxolithocholate + H(+) + NADPH = NADP(+) + ursodeoxycholate - PubMed:21453287
left-to-right
glycochenodeoxycholate + NADP(+) = 7-oxoglycolithocholate + H(+) + NADPH - PubMed:21453287
right-to-left
NADP(+) + taurochenodeoxycholate = 7-oxotaurolithocholate + H(+) + NADPH - PubMed:21453287
right-to-left
NADP(+) + tauroursodeoxycholate = 7-oxotaurolithocholate + H(+) + NADPH - PubMed:21453287
right-to-left
glycoursodeoxycholate + NADP(+) = 7-oxoglycolithocholate + H(+) + NADPH - PubMed:21453287
right-to-left
7-oxopregnenolone + H(+) + NADPH = 7beta-hydroxypregnenolone + NADP(+) - PubMed:17593962
left-to-right
3beta,7alpha-dihydroxyandrost-5-en-17-one + NADP(+) = 3beta- hydroxy-5-androstene-7,17-dione + H(+) + NADPH - PubMed:17593962
left-to-right
3beta-hydroxy-5-androstene-7,17-dione + H(+) + NADPH = 3beta,7beta-dihydroxyandrost-5-en-17-one + NADP(+) - PubMed:17593962
left-to-right
3beta-hydroxy-5alpha-androstane-7,17-dione + H(+) + NADPH = 3beta,7beta-dihydroxy-5alpha-androstan-17-one + NADP(+) - PubMed:17593962
left-to-right