5WBG

Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz

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, E... (A, B, C, D, E...)	Cytochrome P450 2B6	polymer	476	54646.0	6	UniProt (P20813) Pfam (PF00067)	Homo sapiens (Human)	1,4-cineole 2-exo-monooxygenase,CYPIIB6,Cytochrome P450 IIB1
2	G, J, M, P, S... (A, B, C, D, E...)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	6	Chemie (HEM)
3	H, K, N, Q, T... (A, B, C, D, E...)	(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine	non-polymer		315.7	6	Chemie (9ZJ)
4	I (A)	5-cyclohexylpentan-1-ol	non-polymer		170.3	1	Chemie (ZAZ)
5	L, O, R, U, W (B, C, D, E, F)	5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE	non-polymer		494.6	5	Chemie (CM5)
6	AA, BA, CA, DA, Y... (C, D, E, F, A...)	water	water		18.0	155	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 21 - 491 (UniProt: P20813)

PDB	External Database	Details
Met 20	-	initiating methionine
Ala 21	Gln 21	engineered mutation
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
Gly 28	Asp 28	engineered mutation
Lys 29	Arg 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	6
	Total formula weight	327876.0
Non-Polymers*	Number of molecules	18
	Total formula weight	8236.4
All*	Total formula weight	336112.4

*Water molecules are not included.