3UZX

Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and epiandrosterone

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	3-oxo-5-beta-steroid 4-dehydrogenase	polymer	346	39608.3	2	UniProt (P51857) Pfam (PF00248)	Homo sapiens (human)	Aldo-keto reductase family 1 member D1, Delta(4)-3-ketosteroid 5-beta-reductase, Delta(4)-3-oxosteroid 5-beta-reductase
2	C, F (A, B)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	2	Chemie (NAP)
3	D (A)	5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL	non-polymer		292.5	1	Chemie (AOM)
4	E, H, I, J (A, B)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
5	G (B)	(3Beta,5alpha)-3-Hydroxyandrostan-17-one	non-polymer		290.4	1	Chemie (AOX)
6	K, L (A, B)	water	water		18.0	596	Chemie (HOH)

Sequence modifications

A, B: 1 - 326 (UniProt: P51857)

PDB	External Database	Details
Met -19	-	expression tag
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
His 120	Glu 120	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	79216.6
Non-Polymers*	Number of molecules	8
	Total formula weight	2211.5
All*	Total formula weight	81428.1

*Water molecules are not included.