3HLE

Simvastatin Synthase (LovD), from Aspergillus terreus, S5 mutant, S76A mutant, complex with monacolin J acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Transesterase	polymer	432	48147.7	1	UniProt (Q9Y7D1) Pfam (PF00144)	Aspergillus terreus	LovD
2	B (A)	(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid	non-polymer		338.4	1	Chemie (MJA)
3	C (A)	2,3-DIHYDROXY-1,4-DITHIOBUTANE	non-polymer		154.3	1	Chemie (DTT)
4	D (A)	water	water		18.0	157	Chemie (HOH)

Sequence modifications

A: 1 - 413 (UniProt: Q9Y7D1)

PDB	External Database	Details
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Gly 12	Asp 12	engineered mutation
Glu 26	Lys 26	engineered mutation
Ala 40	Cys 40	engineered mutation
Asn 60	Cys 60	engineered mutation
Ala 76	Ser 76	engineered mutation
Val 86	Ala 86	engineered mutation
Tyr 161	His 161	engineered mutation
Thr 190	Ala 190	engineered mutation
Ser 275	Gly 275	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	48147.7
Non-Polymers*	Number of molecules	2
	Total formula weight	492.7
All*	Total formula weight	48640.4

*Water molecules are not included.