5TFU

Structure of cytochrome P450 2D6 (CYP2D6) BACE1 inhibitor complex

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	Cytochrome P450 2D6	polymer	479	53730.6	4	UniProt (P10635) Pfam (PF00067) In PDB	Homo sapiens (Human)	CYPIID6,Cholesterol 25-hydroxylase,Cytochrome P450-DB1,Debrisoquine 4-hydroxylase
2	A, B, C, D	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	A, B, C, D	ZINC ION	non-polymer		65.4	5	Chemie (ZN)
4	A, B, C, D	(4S,6R)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine	non-polymer		393.4	4	Chemie (P6M)
5		water	water		18.0	124	Chemie (HOH)

Sequence modifications

A, B, C, D: 34 - 497 (UniProt: P10635)

PDB	External Database	Details
Met 23	-	initiating methionine
Ala 24	-	expression tag
Lys 25	-	expression tag
Lys 26	-	expression tag
Thr 27	-	expression tag
Ser 28	-	expression tag
Ser 29	-	expression tag
Lys 30	-	expression tag
Gly 31	-	expression tag
Lys 32	-	expression tag
Leu 33	-	expression tag
His 498	-	expression tag
His 499	-	expression tag
His 500	-	expression tag
His 501	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	214922.3
Non-Polymers*	Number of molecules	13
	Total formula weight	4366.7
All*	Total formula weight	219288.9

*Water molecules are not included.