3IBD

Crystal structure of a cytochrome P450 2B6 genetic variant in complex with the inhibitor 4-(4-chlorophenyl)imidazole

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Cytochrome P450 2B6	polymer	476	54646.0	1	UniProt (P20813) Pfam (PF00067)	Homo sapiens (human)	CYPIIB6, P450 IIB1
2	B (A)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	1	Chemie (HEM)
3	C (A)	4-(4-CHLOROPHENYL)IMIDAZOLE	non-polymer		178.6	1	Chemie (CPZ)
4	D, E (A)	5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE	non-polymer		494.6	2	Chemie (CM5) PubChem (58112563) PubChem (44483217) PubChem (46897875) PubChem (70796429) PubChem (70839941) PubChem (70863059) PubChem (59518660) PubChem (68343857) PubChem (89951995) PubChem (73659147) PubChem (5142094) PubChem (5327073) PubChem (92132104) PubChem (126731025) PubChem (126735874) PubChem (133612054)
5	F, G, H, I (A)	THIOCYANATE ION	non-polymer		58.1	4	Chemie (SCN) PubChem (9322)
6	J (A)	water	water		18.0	176	Chemie (HOH)

Sequence modifications

A: 30 - 491 (UniProt: P20813)

PDB	External Database	Details
Met 1	-	expression tag
Ala 2	-	expression tag
Lys 22	-	expression tag
Lys 23	-	expression tag
Thr 24	-	expression tag
Ser 25	-	expression tag
Ser 26	-	expression tag
Lys 27	-	expression tag
Gly 28	-	expression tag
Lys 29	-	expression tag
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	1
	Total formula weight	54646.0
Non-Polymers*	Number of molecules	8
	Total formula weight	2016.6
All*	Total formula weight	56662.6

*Water molecules are not included.