3JUS

Crystal structure of human lanosterol 14alpha-demethylase (CYP51) in complex with econazole

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)	Lanosterol 14-alpha demethylase	polymer	461	52769.5	2	UniProt (Q16850) Pfam (PF00067)	Homo sapiens (human)	LDM, Cytochrome P450 51A1, CYPLI, P450LI, Sterol 14-alpha demethylase, P450-14DM, P45014DM
2	C, D (C, D)	Cycloheptakis-(1-4)-(alpha-D-glucopyranose)	branched		1153.0	2	In PDB BIRD (PRD_900012) GlyTouCan (G01435GL)		beta-cyclodextrin
3	E, H (A, B)	1-[(2R)-2-[(4-chlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole	non-polymer		381.7	2	Chemie (ECL)
4	F, I (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
5	G, J (A, B)	1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE	non-polymer		381.7	2	Chemie (ECN)
6	K, L (A, B)	water	water		18.0	39	Chemie (HOH)

Sequence modifications

A, B: 54 - 502 (UniProt: Q16850)

PDB	External Database	Details
Met 49	-	expression tag
Ala 50	-	expression tag
Lys 51	-	expression tag
Lys 52	-	expression tag
Thr 53	-	expression tag
Thr 503	-	expression tag
His 504	-	expression tag
His 505	-	expression tag
His 506	-	expression tag
His 507	-	expression tag
His 508	-	expression tag
His 509	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	105538.9
Branched	Number of molecules	2
	Total formula weight	2306.0
Non-Polymers*	Number of molecules	6
	Total formula weight	2759.7
All*	Total formula weight	110604.6

*Water molecules are not included.