4C0C

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-(2,4-difluorophenyl)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 (A)	STEROL 14-ALPHA DEMETHYLASE	polymer	467	53286.8	1	UniProt (Q5I4E1) Pfam (PF00067) UniProt (by SIFTS) (Q7Z1V1)	TRYPANOSOMA CRUZI	TC14DM, CYTOCHROME P450 51, LANOSTEROL 14-ALPHA DEMETHYLASE, CYP51
2	B (A)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	1	Chemie (HEM)
3	C (A)	4-[4-[2,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide	non-polymer		598.6	1	Chemie (WVH)
4	D, E, F, G, H... (A)	SULFATE ION	non-polymer		96.1	13	Chemie (SO4)
5	P, Q (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	S (A)	water	water		18.0	125	Chemie (HOH)

Sequence modifications

A: 32 - 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
Gly 29	-	expression tag
Lys 30	-	expression tag
Leu 31	-	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	1
	Total formula weight	53286.8
Non-Polymers*	Number of molecules	17
	Total formula weight	2648.1
All*	Total formula weight	55934.9

*Water molecules are not included.