5TZ1

Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)

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	490	56435.2	2	UniProt (Q9P4W0) Pfam (PF00067) UniProt (by SIFTS) (P10613)	Candida albicans (Yeast)	CYP51, Cytochrome P-450 lanosterol 14-alpha-demethylase
2	C, E (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D, F (A, B)	(R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol	non-polymer		527.4	2	Chemie (VT1)
4	G, H (A, B)	water	water		18.0	316	Chemie (HOH)

Sequence modifications

A, B: 48 - 528 (UniProt: Q9P4W0)

PDB	External Database	Details
Met 43	-	expression tag
Ala 44	-	expression tag
Lys 45	-	expression tag
Lys 46	-	expression tag
Thr 47	-	expression tag
Pro 48	Ala 48	engineered mutation
Leu 263	Ser 263	engineered mutation
His 529	-	expression tag
His 530	-	expression tag
His 531	-	expression tag
His 532	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	112870.4
Non-Polymers*	Number of molecules	4
	Total formula weight	2287.8
All*	Total formula weight	115158.1

*Water molecules are not included.