4IS3

Crystal structure of a 3alpha-hydroxysteroid dehydrogenase (BaiA2) associated with secondary bile acid synthesis from Clostridium scindens VPI12708 in complex with a putative NAD(+)-OH- adduct at 2.0 A resolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Bile acid 3-alpha hydroxysteroid dehydrogenase	polymer	268	29344.9	4	UniProt (P19337) Pfam (PF00106)	Clostridium scindens
2	E, H, K, M (A, B, C, D)	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	F, I, L, N (A, B, C, D)	UNKNOWN LIGAND	non-polymer			4	Chemie (UNL)
4	G, J (A, B)	ACETATE ION	non-polymer		59.0	2	Chemie (ACT)
5	O, P, Q, R (A, B, C, D)	water	water		18.0	751	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 249 (UniProt: P19337)

PDB	External Database	Details
Mse -18	-	expression tag
Gly -17	-	expression tag
Ser -16	-	expression tag
Asp -15	-	expression tag
Lys -14	-	expression tag
Ile -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
His -8	-	expression tag
His -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	117379.5
Non-Polymers*	Number of molecules	10
	Total formula weight	2771.8
All*	Total formula weight	120151.3

*Water molecules are not included.