6UX0

Isavuconazole bound complex of Acanthamoeba castellanii CYP51

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, E...	Obtusifoliol 14alphademethylase	polymer	460	52447.3	6	UniProt (L8GJB3) Pfam (PF00067) In PDB	Acanthamoeba castellanii str. Neff
2	A, B, C, D, E...	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	6	Chemie (HEM)
3	A, B, C, D, E...	4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile	non-polymer		437.5	6	Chemie (QKM)
4	B, F	FE (III) ION	non-polymer		55.8	2	Chemie (FE)
5		water	water		18.0	1	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 43 - 486 (UniProt: L8GJB3)

PDB	External Database	Details
Met 33	-	expression tag
Ala 34	-	expression tag
Lys 35	-	expression tag
Lys 36	-	expression tag
Thr 37	-	expression tag
Ser 38	-	expression tag
Ser 39	-	expression tag
Lys 40	-	expression tag
Gly 41	-	expression tag
Lys 42	-	expression tag
His 487	-	expression tag
His 488	-	expression tag
His 489	-	expression tag
His 490	-	expression tag
His 491	-	expression tag
His 492	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	314683.9
Non-Polymers*	Number of molecules	14
	Total formula weight	6435.4
All*	Total formula weight	321119.3

*Water molecules are not included.