4K9W

Complex of human CYP3A4 with a desoxyritonavir analog

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 3A4	polymer	487	55757.8	4	UniProt (P08684) Pfam (PF00067)	Homo sapiens (human)	1,8-cineole 2-exo-monooxygenase, Albendazole monooxygenase, Albendazole sulfoxidase, CYPIIIA3, CYPIIIA4, Cytochrome P450 3A3, Cytochrome P450 HLp, Cytochrome P450 NF-25, Cytochrome P450-PCN1, Nifedipine oxidase, Quinine 3-monooxygenase, Taurochenodeoxycholate 6-alpha-hydroxylase
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)	N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide	non-polymer		656.9	4	Chemie (7AW)
4	M, N, O, P (A, B, C, D)	water	water		18.0	22	Chemie (HOH)

Sequence modifications

A, B, C, D: 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
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	4
	Total formula weight	223031.2
Non-Polymers*	Number of molecules	8
	Total formula weight	5093.6
All*	Total formula weight	228124.8

*Water molecules are not included.