4WRH

AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Aldo-keto reductase family 1 member C3	polymer	331	37977.4	1	UniProt (P42330) Pfam (PF00248) In PDB	Homo sapiens (Human)	17-beta-hydroxysteroid dehydrogenase type 5,17-beta-HSD 5,3-alpha-HSD type II,brain,3-alpha-hydroxysteroid dehydrogenase type 2,3-alpha-HSD type 2,Chlordecone reductase homolog HAKRb,Dihydrodiol dehydrogenase 3,DD3,Dihydrodiol dehydrogenase type I,HA1753,Indanol dehydrogenase,Prostaglandin F synthase,PGFS,Testosterone 17-beta-dehydrogenase 5,Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
2	A	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
3	A	2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide	non-polymer		300.8	1	Chemie (YY2)
4	A	5-methyl-4H-1,2,4-triazole-3-thiol	non-polymer		115.2	1	Chemie (YY1)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6		water	water		18.0	204	Chemie (HOH)

Sequence modifications

A: 1 - 323 (UniProt: P42330)

PDB	External Database	Details
Leu 324	-	expression tag
Glu 325	-	expression tag
His 326	-	expression tag
His 327	-	expression tag
His 328	-	expression tag
His 329	-	expression tag
His 330	-	expression tag
His 331	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	37977.4
Non-Polymers*	Number of molecules	5
	Total formula weight	1283.5
All*	Total formula weight	39260.8

*Water molecules are not included.