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Literature summary extracted from

  • Jackson, V.J.; Yosaatmadja, Y.; Flanagan, J.U.; Squire, C.J.
    Structure of AKR1C3 with 3-phenoxybenzoic acid bound (2012), Acta Crystallogr. Sect. F, 68, 409-413.
    View publication on PubMedView publication on EuropePMC

Cloned(Commentary)

EC Number Cloned (Comment) Organism
1.1.1.64 expression in Escherichia coli Homo sapiens
1.1.1.213 expression in Escherichia coli Homo sapiens
1.1.1.239 expression in Escherichia coli Homo sapiens

Crystallization (Commentary)

EC Number Crystallization (Comment) Organism
1.1.1.64 in complex with 3-phenoxybenzoic acid, to 1.68 A resolution, space group P212121 Homo sapiens
1.1.1.213 in complex with 3-phenoxybenzoic acid, to 1.68 A resolution, space group P212121 Homo sapiens
1.1.1.239 in complex with 3-phenoxybenzoic acid, to 1.68 A resolution, space group P212121 Homo sapiens

Inhibitors

EC Number Inhibitors Comment Organism Structure
1.1.1.64 3-phenoxybenzoic acid inhibitor carboxylic acid binds to the oxyanion site, in which the carboxylate group very closely overlays the acetate molecule found in other AKR1C3 structures and forms hydrogen bonds to the enzyme catalytic residues His117 and Tyr55, as well as to a conserved water network located in and near the SP3 subpocket. The 3-phenoxy ring extends into the SP1 subpocket and makes van der Waals contacts with the aromatic residues Phe306, Phe311 and Tyr319 that line the pocket Homo sapiens
1.1.1.213 3-phenoxybenzoic acid inhibitor carboxylic acid binds to the oxyanion site, in which the carboxylate group very closely overlays the acetate molecule found in other AKR1C3 structures and forms hydrogen bonds to the enzyme catalytic residues His117 and Tyr55, as well as to a conserved water network located in and near the SP3 subpocket. The 3-phenoxy ring extends into the SP1 subpocket and makes van der Waals contacts with the aromatic residues Phe306, Phe311 and Tyr319 that line the pocket Homo sapiens
1.1.1.239 3-phenoxybenzoic acid inhibitor carboxylic acid binds to the oxyanion site, in which the carboxylate group very closely overlays the acetate molecule found in other AKR1C3 structures and forms hydrogen bonds to the enzyme catalytic residues His117 and Tyr55, as well as to a conserved water network located in and near the SP3 subpocket. The 3-phenoxy ring extends into the SP1 subpocket and makes van der Waals contacts with the aromatic residues Phe306, Phe311 and Tyr319 that line the pocket Homo sapiens

Organism

EC Number Organism UniProt Comment Textmining
1.1.1.64 Homo sapiens P42330
-
-
1.1.1.213 Homo sapiens P42330
-
-
1.1.1.239 Homo sapiens P42330
-
-

Synonyms

EC Number Synonyms Comment Organism
1.1.1.64 AKR1C3
-
 Homo sapiens
1.1.1.213 AKR1C3
-
 Homo sapiens
1.1.1.239 AKR1C3
-
 Homo sapiens