7UFF

Human CYP3A4 bound to 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 (A, B)	Cytochrome P450 3A4	polymer	487	55641.6	2	UniProt (P08684) Pfam (PF00067)	Homo sapiens (human)	1,4-cineole 2-exo-monooxygenase,8-cineole 2-exo-monooxygenase,Albendazole monooxygenase (sulfoxide-forming),Albendazole sulfoxidase,CYPIIIA3,CYPIIIA4,Cholesterol 25-hydroxylase,Cytochrome P450 3A3,Cytochrome P450 HLp,Cytochrome P450 NF-25,Cytochrome P450-PCN1,Nifedipine oxidase,Quinine 3-monooxygenase
2	C, F (A, B)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
3	D (A)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
4	E, G (A, B)	N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide	non-polymer		595.8	2	Chemie (NYF)
5	H (A)	water	water		18.0	13	Chemie (HOH)

Sequence modifications

A, B: 21 - 503 (UniProt: P08684)

PDB	External Database	Details
-	Leu 3	deletion
-	Ile 4	deletion
-	Pro 5	deletion
-	Asp 6	deletion
-	Leu 7	deletion
-	Ala 8	deletion
-	Met 9	deletion
-	Glu 10	deletion
-	Thr 11	deletion
-	Trp 12	deletion
-	Leu 13	deletion
-	Leu 14	deletion
-	Leu 15	deletion
-	Ala 16	deletion
-	Val 17	deletion
-	Ser 18	deletion
-	Leu 19	deletion
-	Val 20	deletion
-	Leu 21	deletion
-	Leu 22	deletion
Ala 421	Lys 421	engineered mutation
Ala 424	Lys 424	engineered mutation
His 504	-	expression tag
His 505	-	expression tag
His 506	-	expression tag
His 507	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	111283.2
Non-Polymers*	Number of molecules	5
	Total formula weight	2519.5
All*	Total formula weight	113802.7

*Water molecules are not included.