4N3V

Crystal structure of a bile-acid 7-alpha dehydratase (CLOHIR_00079) from Clostridium hiranonis DSM 13275 at 1.89 A resolution with product added

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Bile acid 7-alpha dehydratase, BaiE	polymer	187	21958.8	2	UniProt (Q9RB47) Pfam (PF13577) In PDB	Clostridium hiranonis	Bile acid 7a-dehydratase
2	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
3	A, B	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
4	A, B	CITRIC ACID	non-polymer		192.1	2	Chemie (CIT)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
6	A	PENTAETHYLENE GLYCOL	non-polymer		238.3	1	Chemie (1PE)
7	A, B	UNKNOWN LIGAND	non-polymer			2	Chemie (UNL)
8		water	water		18.0	189	Chemie (HOH)

Sequence modifications

A, B: 1 - 168 (UniProt: Q9RB47)

PDB	External Database	Details
Met -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	2
	Total formula weight	43917.5
Non-Polymers*	Number of molecules	10
	Total formula weight	861.4
All*	Total formula weight	44778.9

*Water molecules are not included.