4XRZ

Human Cytochrome P450 2D6 BACE1 Inhibitor 6 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, M, S, Z (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	AA, F, N, T (D, A, B, C)	(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine	non-polymer		350.4	4	Chemie (SI6)
4	BA, CA, DA, G, H... (D, A, B, C)	ZINC ION	non-polymer		65.4	12	Chemie (ZN)
5	EA, J, Q, X (D, A, B, C)	GLYCEROL	non-polymer		92.1	4	Chemie (GOL)
6	FA, L, R, Y (D, A, B, C)	SODIUM ION	non-polymer		23.0	4	Chemie (NA)
7	GA, HA, IA, JA (A, B, C, D)	water	water		18.0	343	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	28
	Total formula weight	5112.7
All*	Total formula weight	220035.0

*Water molecules are not included.