3B99

Crystal structure of zebrafish prostacyclin synthase (cytochrome P450 8A1) in complex with substrate analog U51605

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Prostaglandin I2 synthase	polymer	475	54848.9	2	UniProt (A9LLA5) Pfam (PF00067) UniProt (by SIFTS) (F1RE08) In PDB	Danio rerio (zebrafish)	cytochrome P450 8A1, Prostacyclin synthase
2	A, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	A, B	(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}hept-5-enoic acid	non-polymer		332.5	6	Chemie (U51)
4		water	water		18.0	223	Chemie (HOH)

Sequence modifications

A, B: 17 - 480 (UniProt: A9LLA5)

PDB	External Database	Details
Met 10	-	initiating methionine
Ala 11	-	expression tag
Lys 12	-	expression tag
Lys 13	-	expression tag
Thr 14	-	expression tag
Ser 15	-	expression tag
Ser 16	-	expression tag
His 481	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	109697.9
Non-Polymers*	Number of molecules	8
	Total formula weight	3227.9
All*	Total formula weight	112925.7

*Water molecules are not included.