7EJI

Crystal structure of KRED F147L/L153Q/Y190P/L199A/M205F/M206F variant and methyl methacrylate complex

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)	3-alpha-(Or 20-beta)-hydroxysteroid dehydrogenase	polymer	253	26773.2	4	UniProt (Q6WVP7) Pfam (PF13561)	Lactobacillus kefiri	NADPH dependent R-specific alcohol dehydrogenase,SDR family NAD(P)-dependent oxidoreductase
2	E, M (A, C)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
3	F, N (A, C)	2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		209.2	2	Chemie (BTB)
4	G, J, U (A, B, D)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5	H, K, Q, V (A, B, C, D)	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	non-polymer		743.4	4	Chemie (NAP)
6	I, R (A, C)	2-oxidanylisoindole-1,3-dione	non-polymer		163.1	2	Chemie (J66)
7	L, W (B, D)	methyl 2-methylprop-2-enoate	non-polymer		100.1	2	Chemie (J69)
8	O, S, T (C, D)	1,2-ETHANEDIOL	non-polymer		62.1	3	Chemie (EDO)
9	P (C)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
10	AA, X, Y, Z (D, A, B, C)	water	water		18.0	644	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 252 (UniProt: Q6WVP7)

PDB	External Database	Details
Gly 0	-	expression tag
Leu 147	Phe 147	engineered mutation
Gln 153	Leu 153	engineered mutation
Pro 190	Tyr 190	engineered mutation
Ala 199	Leu 199	engineered mutation
Phe 205	Met 205	engineered mutation
Phe 206	Met 206	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	107092.7
Non-Polymers*	Number of molecules	19
	Total formula weight	4535.8
All*	Total formula weight	111628.5

*Water molecules are not included.