4C28

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide.

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)	STEROL 14-ALPHA DEMETHYLASE	polymer	467	53300.7	2	UniProt (Q7Z1V1) Pfam (PF00067)	TRYPANOSOMA CRUZI	TC14DM, CYTOCHROME P450 51, LANOSTEROL 14-ALPHA DEMETHYLASE, CYP51
2	C, G (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D, H (A, B)	(R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(4-chlorophenyl)piperazin-1-yl)-2-fluorobenzamide	non-polymer		597.1	2	Chemie (TW5)
4	E (A)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
5	F (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6	I, J (A, B)	water	water		18.0	410	Chemie (HOH)

Sequence modifications

A, B: 29 - 481 (UniProt: Q7Z1V1)

PDB	External Database	Details
Met 21	-	expression tag
Ala 22	-	expression tag
Lys 23	-	expression tag
Lys 24	-	expression tag
Thr 25	-	expression tag
Ser 26	-	expression tag
Ser 27	-	expression tag
Lys 28	-	expression tag
His 482	-	expression tag
His 483	-	expression tag
His 484	-	expression tag
His 485	-	expression tag
His 486	-	expression tag
His 487	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	106601.5
Non-Polymers*	Number of molecules	6
	Total formula weight	2524.7
All*	Total formula weight	109126.1

*Water molecules are not included.