3K1O

Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma cruzi in complex with a potential antichagasic drug, posaconazole

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Sterol 14 alpha-demethylase	polymer	458	52352.6	1	UniProt (Q5I4E1) Pfam (PF00067) UniProt (by SIFTS) (Q7Z1V1) In PDB	Trypanosoma cruzi
2	A	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	1	Chemie (HEM)
3	A	2,5-anhydro-1,3,4-trideoxy-2-(2,4-difluorophenyl)-6-O-{4-[4-(4-{1-[(1S,2S)-1-ethyl-2-hydroxypropyl]-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl}phenyl)piperazin-1-yl]phenyl}-1-(1H-1,2,4-triazol-1-yl)-D-erythro-hexitol	non-polymer		700.8	1	Chemie (POZ)
4		water	water		18.0	10	Chemie (HOH)

Sequence modifications

A: 31 - 481 (UniProt: Q5I4E1)

PDB	External Database	Details
Lys 30	Thr 30	engineered mutation
Thr 31	Asp 31	engineered mutation
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	52352.6
Non-Polymers*	Number of molecules	2
	Total formula weight	1317.3
All*	Total formula weight	53669.9

*Water molecules are not included.