4XRY

Human Cytochrome P450 2D6 BACE1 Inhibitor 5 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 (A, B, C, D)	Cytochrome P450 2D6	polymer	479	53730.6	4	UniProt (P10635) Pfam (PF00067)	Homo sapiens (Human)	CYPIID6,Cytochrome P450-DB1,Debrisoquine 4-hydroxylase
2	E, K, P, W (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	F, L, Q, X (A, B, C, D)	(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine	non-polymer		364.4	4	Chemie (SI5)
4	AA, BA, CA, G, H... (D, A, B, C)	ZINC ION	non-polymer		65.4	17	Chemie (ZN)
5	DA, EA, FA, GA (A, B, C, D)	water	water		18.0	182	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met 23	-	expression tag
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	25
	Total formula weight	5035.6
All*	Total formula weight	219957.8

*Water molecules are not included.