6A7A

AKR1C1 complexed with new inhibitor with novel scaffold

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 C1	polymer	338	38756.4	1	UniProt (Q04828) Pfam (PF00248) In PDB	Homo sapiens (Human)	20-alpha-hydroxysteroid dehydrogenase,20-alpha-HSD,Chlordecone reductase homolog HAKRC,Dihydrodiol dehydrogenase 1/2,DD1/DD2,High-affinity hepatic bile acid-binding protein,HBAB,Indanol dehydrogenase,Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase
2	A	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	1	Chemie (NAP)
3	A	(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile	non-polymer		371.3	1	Chemie (9S0)
4		water	water		18.0	161	Chemie (HOH)

Sequence modifications

A: 1 - 323 (UniProt: Q04828)

PDB	External Database	Details
Met -14	-	initiating methionine
Ser -13	-	expression tag
Tyr -12	-	expression tag
Tyr -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
His -6	-	expression tag
His -5	-	expression tag
Glu -4	-	expression tag
Gly -3	-	expression tag
Val -2	-	expression tag
Arg -1	-	expression tag
Thr 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	38756.4
Non-Polymers*	Number of molecules	2
	Total formula weight	1114.8
All*	Total formula weight	39871.2

*Water molecules are not included.