3ME6

Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug clopidogrel

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 2B4	polymer	476	54169.1	4	UniProt (P00178) Pfam (PF00067)	Oryctolagus cuniculus (rabbit)	CYPIIB4, Cytochrome P450 isozyme 2, Cytochrome P450 LM2, Cytochrome P450 type B0, Cytochrome P450 type B1
2	E, G, I, K (A, B, C, D)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	4	Chemie (HEM)
3	F, H, J, L (A, B, C, D)	Clopidogrel	non-polymer		321.8	4	Chemie (CGE)
4	M, N, O, P (A, B, C, D)	water	water		18.0	132	Chemie (HOH)

Sequence modifications

A, B, C, D: 20 - 491 (UniProt: P00178)

PDB	External Database	Details
Ala 21	Glu 2	engineered mutation
-	Phe 3	deletion
-	Ser 4	deletion
-	Leu 5	deletion
-	Leu 6	deletion
-	Leu 7	deletion
-	Leu 8	deletion
-	Leu 9	deletion
-	Ala 10	deletion
-	Phe 11	deletion
-	Leu 12	deletion
-	Ala 13	deletion
-	Gly 14	deletion
-	Leu 15	deletion
-	Leu 16	deletion
-	Leu 17	deletion
-	Leu 18	deletion
-	Leu 19	deletion
-	Phe 20	deletion
-	Arg 21	deletion
Lys 22	Gly 22	engineered mutation
Lys 23	His 23	engineered mutation
Thr 24	Pro 24	engineered mutation
Ser 25	Lys 25	engineered mutation
Ser 26	Ala 26	engineered mutation
Lys 27	His 27	engineered mutation
Lys 29	Arg 29	engineered mutation
Ser 221	Pro 221	SEE REMARK 999
Tyr 226	His 226	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	4
	Total formula weight	216676.3
Non-Polymers*	Number of molecules	8
	Total formula weight	3753.2
All*	Total formula weight	220429.6

*Water molecules are not included.