3A50

Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound vitamin D3

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, E (A, B, C, D, E)	Vitamin D hydroxylase	polymer	411	45587.9	5	UniProt (C4B644) Pfam (PF00067)	Pseudonocardia autotrophica
2	F, N, P, U, Y (A, B, C, D, E)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	5	Chemie (HEM)
3	G, O, Q, V, Z (A, B, C, D, E)	(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL	non-polymer		384.6	5	Chemie (VD3)
4	AA, BA, H, R, S... (E, A, C, D)	ACETATE ION	non-polymer		59.0	6	Chemie (ACT)
5	CA, I, J, K, T... (E, A, C, D)	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
6	L, M (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
7	DA, EA, FA, GA, HA (A, B, C, D, E)	water	water		18.0	1030	Chemie (HOH)

Sequence modifications

A, B, C, D, E: 1 - 403 (UniProt: C4B644)

PDB	External Database	Details
Arg 70	Thr 70	engineered mutation
Leu 156	Val 156	engineered mutation
Met 216	Glu 216	engineered mutation
Arg 384	Glu 384	engineered mutation
Leu 404	-	expression tag
Glu 405	-	expression tag
His 406	-	expression tag
His 407	-	expression tag
His 408	-	expression tag
His 409	-	expression tag
His 410	-	expression tag
His 411	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	5
	Total formula weight	227939.4
Non-Polymers*	Number of molecules	24
	Total formula weight	5784.5
All*	Total formula weight	233724.0

*Water molecules are not included.