8EKT

CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1)

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... (A, B, C, D, E...)	sterol 14a-demethylase	polymer	460	52447.3	6	UniProt (L8GJB3) Pfam (PF00067)	Acanthamoeba castellanii	Obtusifoliol 14alphademethylase, putative
2	G, I, K, M, O... (A, B, C, D, E...)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	6	Chemie (HEM)
3	H, J, L, N, P... (A, B, C, D, E...)	(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol	non-polymer		527.4	6	Chemie (VT1)
4	S, T, U, V, W... (A, B, C, D, E...)	water	water		18.0	448	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 33	-	initiating methionine
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	12
	Total formula weight	6863.3
All*	Total formula weight	321547.2

*Water molecules are not included.