3A51

Structure of cytochrome P450 Vdh mutant (Vdh-K1) obtained by directed evolution with bound 25-hydroxyvitamin 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, Q, V, Z (A, B, C, D, E)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	5	Chemie (HEM)
3	AA, G, O, R, W (E, A, B, C, D)	3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL	non-polymer		400.6	5	Chemie (VDY)
4	BA, H, I, J, S... (E, A, C, D)	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
5	K, M (A)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
6	CA, DA, L, P, T... (E, A, B, C, D)	ACETATE ION	non-polymer		59.0	7	Chemie (ACT)
7	EA, FA, GA, HA, IA (A, B, C, D, E)	water	water		18.0	1319	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	25
	Total formula weight	5923.6
All*	Total formula weight	233863.0

*Water molecules are not included.