4C27

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)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-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	STEROL 14-ALPHA DEMETHYLASE	polymer	467	53300.7	2	UniProt (Q5I4E1) Pfam (PF00067) UniProt (by SIFTS) (Q7Z1V1) In PDB	TRYPANOSOMA CRUZI	STEROL 14-DEMETHYLASE, CYP51, TC14DM, CYTOCHROME P450 51, LANOSTEROL 14-ALPHA DEMETHYLASE
2	A, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	A, B	Nalpha-(2-fluoro-4-{4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}benzoyl)-N-pyridin-4-yl-D-tryptophanamide	non-polymer		630.6	2	Chemie (26N)
4	A, B	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
5	A	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
6		water	water		18.0	427	Chemie (HOH)

Sequence modifications

A, B: 29 - 481 (UniProt: Q5I4E1)

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	8
	Total formula weight	2715.9
All*	Total formula weight	109317.4

*Water molecules are not included.