4BMM

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',3, 5'-trifluoro-(1,1'-biphenyl)-4-carboxamide

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 (A, B, C, D)	STEROL 14-ALPHA DEMETHYLASE	polymer	467	53286.8	4	UniProt (Q7Z1V1) Pfam (PF00067)	TRYPANOSOMA CRUZI	TC14DM, CYTOCHROME P450 51, LANOSTEROL 14-ALPHA DEMETHYLASE, STEROL 14-DEMETHYLASE, CYP51
2	E, G, I, K (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	F, H, J, L (A, B, C, D)	4-[2,5-bis(fluoranyl)phenyl]-2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]benzamide	non-polymer		514.5	4	Chemie (TU1)
4	M, N, O, P, Q... (A, B, C, D)	water	water		18.0	38	Chemie (HOH)

Sequence modifications

A, B, C, D: 32 - 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
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	4
	Total formula weight	213147.3
Non-Polymers*	Number of molecules	8
	Total formula weight	4523.9
All*	Total formula weight	217671.2

*Water molecules are not included.