6CR2

Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

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)	14-alpha sterol demethylase Cyp51B	polymer	477	54133.8	2	UniProt (E9QY26) Pfam (PF00067)	Aspergillus fumigatus (Aspergillus fumigatus)
2	C, E (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D, F (A, B)	N-[(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3,4-oxadiazol-2-yl}benzamide	non-polymer		620.4	2	Chemie (LFV)
4	G, H (A, B)	water	water		18.0	106	Chemie (HOH)

Sequence modifications

A, B: 51 - 518 (UniProt: E9QY26)

PDB	External Database	Details
Met 47	-	expression tag
Ala 48	-	expression tag
Lys 49	-	expression tag
Lys 50	-	expression tag
Thr 51	Glu 51	engineered mutation
His 519	-	expression tag
His 520	-	expression tag
His 521	-	expression tag
His 522	-	expression tag
His 523	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	108267.7
Non-Polymers*	Number of molecules	4
	Total formula weight	2473.7
All*	Total formula weight	110741.4

*Water molecules are not included.