4RRT

Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene

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)	Cytochrome P450 2B6	polymer	476	54646.0	2	UniProt (P20813) Pfam (PF00067)	Homo sapiens (human)	1,4-cineole 2-exo-monooxygenase, CYPIIB6, Cytochrome P450 IIB1
2	C, J (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D, K (A, B)	(+)-3-carene	non-polymer		136.2	2	Chemie (3V4)
4	E, F, G, L, M... (A, B)	5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE	non-polymer		494.6	6	Chemie (CM5)
5	H, I (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	O, P (A, B)	water	water		18.0	459	Chemie (HOH)

Sequence modifications

A, B: 20 - 491 (UniProt: P20813)

PDB	External Database	Details
Ala 21	Glu 2	engineered mutation
-	Leu 3	deletion
-	Ser 4	deletion
-	Val 5	deletion
-	Leu 6	deletion
-	Leu 7	deletion
-	Phe 8	deletion
-	Leu 9	deletion
-	Ala 10	deletion
-	Leu 11	deletion
-	Leu 12	deletion
-	Thr 13	deletion
-	Gly 14	deletion
-	Leu 15	deletion
-	Leu 16	deletion
-	Leu 17	deletion
-	Leu 18	deletion
-	Leu 19	deletion
-	Val 20	deletion
-	Gln 21	deletion
Lys 22	Arg 22	engineered mutation
Lys 23	His 23	engineered mutation
Thr 24	Pro 24	engineered mutation
Ser 25	Asn 25	engineered mutation
Ser 26	Thr 26	engineered mutation
Lys 27	His 27	engineered mutation
Lys 29	Asp 29	engineered mutation
His 226	Tyr 226	engineered mutation
Arg 262	Lys 262	engineered mutation
His 492	-	expression tag
His 493	-	expression tag
His 494	-	expression tag
His 495	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	109292.0
Non-Polymers*	Number of molecules	12
	Total formula weight	4657.1
All*	Total formula weight	113949.1

*Water molecules are not included.