5VCE

Crystal structure of the cysteine depleted CYP3A4 bound to ritonavir

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 3A4	polymer	487	55671.6	1	UniProt (P08684) Pfam (PF00067)	Homo sapiens (Human)	1,8-cineole 2-exo-monooxygenase,Albendazole monooxygenase,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,Taurochenodeoxycholate 6-alpha-hydroxylase
2	B (A)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	1	Chemie (HEM)
3	C (A)	RITONAVIR	non-polymer		720.9	1	BIRD (PRD_001001) Chemie (RIT) PubChem (5076) PubChem (16760215) PubChem (44325718) PubChem (60954) PubChem (45266310) PubChem (53487909) PubChem (54103495) PubChem (58662536) PubChem (392622) PubChem (66509020) PubChem (72942039) PubChem (72942040) PubChem (90717239) PubChem (455315) PubChem (92402731) PubChem (93535511) PubChem (93535509) PubChem (9853294) PubChem (93535510) PubChem (135172324) PubChem (123133890) PubChem (10395099) PubChem (133662525) PubChem (134602828) PubChem (134751724) PubChem (141861627) PubChem (169446189) PubChem (169446190) PubChem (170130299)
4	D (A)	water	water		18.0	17	Chemie (HOH)

Sequence modifications

A: 23 - 503 (UniProt: P08684)

PDB	External Database	Details
Met 1	-	see remark 999
Ala 2	-	see remark 999
Ala 58	Cys 58	engineered mutation
Met 64	Cys 64	engineered mutation
Ala 98	Cys 98	engineered mutation
Thr 239	Cys 239	engineered mutation
Ala 377	Cys 377	engineered mutation
Ser 468	Cys 468	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	1
	Total formula weight	55671.6
Non-Polymers*	Number of molecules	2
	Total formula weight	1337.4
All*	Total formula weight	57009.0

*Water molecules are not included.