8PA2

Crystal structure of alcohol dehydrogenase/ketoreductase variant from Thermus thermophilus apo form

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	Oxidoreductase, short-chain dehydrogenase/reductase family	polymer	264	28154.5	4	UniProt (Q5SLC4) Pfam (PF13561) In PDB	Thermus thermophilus HB8
2	A, B, C, D	NICOTINAMIDE-ADENINE-DINUCLEOTIDE	non-polymer		663.4	4	Chemie (NAD)
3	A	2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		282.3	1	Chemie (B3P)
4	B, C, D	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5		water	water		18.0	366	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 256 (UniProt: Q5SLC4)

PDB	External Database	Details
Met -7	-	initiating methionine
Gly -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag
Pro 126	Val 126	engineered mutation
Pro 128	Gly 128	engineered mutation
Tyr 137	Val 137	engineered mutation
Leu 138	Gln 138	engineered mutation
Phe 181	Ala 181	engineered mutation
Leu 187	Val 187	engineered mutation
Leu 190	Ala 190	engineered mutation
Met 204	Trp 204	engineered mutation
Leu 245	Met 245	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	112617.9
Non-Polymers*	Number of molecules	8
	Total formula weight	3212.3
All*	Total formula weight	115830.2

*Water molecules are not included.