4COH

Crystal structure of Trypanosoma cruzi CYP51 bound to the sulfonamide derivative of the 4-aminopyridyl-based inhibitor

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	470	53600.1	2	UniProt (Q5I4E1) Pfam (PF00067) UniProt (by SIFTS) (Q7Z1V1)	TRYPANOSOMA CRUZI	TC14DM, CYTOCHROME P450 51, LANOSTEROL 14-ALPHA DEMETHYLASE , STEROL 14-DEMETHYLASE, CYP51
2	C, E (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D, F (A, B)	2-fluoranyl-N-[(2R)-3-(1H-indol-3-yl)-1-oxidanylidene-1-(pyridin-4-ylamino)propan-2-yl]-4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)benzamide	non-polymer		632.7	2	Chemie (T9H)
4	G, H (A, B)	water	water		18.0	676	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 18	-	expression tag
Ala 19	-	expression tag
Lys 20	-	expression tag
Lys 21	-	expression tag
Thr 22	-	expression tag
Ser 23	-	expression tag
Ser 24	-	expression tag
Lys 25	-	expression tag
Gly 26	-	expression tag
Lys 27	-	expression tag
Leu 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	107200.3
Non-Polymers*	Number of molecules	4
	Total formula weight	2498.4
All*	Total formula weight	109698.7

*Water molecules are not included.