4NZ2

Crystal structure of CYP2C9 in complex with an inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Cytochrome P450 2C9	polymer	475	54168.6	2	UniProt (P11712) Pfam (PF00067) In PDB	Homo sapiens (human)	(R)-limonene 6-monooxygenase, (S)-limonene 6-monooxygenase, (S)-limonene 7-monooxygenase, CYPIIC9, Cytochrome P-450MP, Cytochrome P450 MP-4, Cytochrome P450 MP-8, Cytochrome P450 PB-1, S-mephenytoin 4-hydroxylase
2	A, B	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	A, B	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
4	A, B	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	A, B	(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide	non-polymer		486.7	2	Chemie (2QJ)
6		water	water		18.0	328	Chemie (HOH)

Sequence modifications

A, B: 30 - 490 (UniProt: P11712)

PDB	External Database	Details
Met 20	-	insertion
Ala 21	-	insertion
Lys 22	-	insertion
Lys 23	-	insertion
Thr 24	-	insertion
Ser 25	-	insertion
Ser 26	-	insertion
Lys 27	-	insertion
Gly 28	-	insertion
Arg 29	-	insertion
Glu 206	Lys 206	engineered mutation
Val 215	Ile 215	engineered mutation
Tyr 216	Cys 216	engineered mutation
Pro 220	Ser 220	engineered mutation
Ala 221	Pro 221	engineered mutation
Leu 222	Ile 222	engineered mutation
Leu 223	Ile 223	engineered mutation
His 491	-	expression tag
His 492	-	expression tag
His 493	-	expression tag
His 494	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	108337.2
Non-Polymers*	Number of molecules	8
	Total formula weight	2582.7
All*	Total formula weight	110919.8

*Water molecules are not included.