3I1C

Crystal Structure of a Novel Engineered Diels-Alderase: DA_20_00_A74I

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Diisopropyl-fluorophosphatase	polymer	324	36102.0	1	UniProt (Q7SIG4) Pfam (PF08450)	Loligo vulgaris (Common European squid)	DFPase
2	B (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
3	C (A)	water	water		18.0	348	Chemie (HOH)

Sequence modifications

A: 1 - 314 (UniProt: Q7SIG4)

PDB	External Database	Details
Ala 21	Glu 21	engineered mutation
Tyr 37	Glu 37	engineered mutation
Ile 74	Ala 74	engineered mutation
Ala 120	Asn 120	engineered mutation
Tyr 121	Asp 121	engineered mutation
Phe 144	Tyr 144	engineered mutation
Ile 146	Arg 146	engineered mutation
Leu 148	Met 148	engineered mutation
Ala 173	Phe 173	engineered mutation
Ala 175	Asn 175	engineered mutation
Gln 195	Thr 195	engineered mutation
Lys 225	Glu 225	engineered mutation
Ala 229	Asp 229	engineered mutation
Ala 272	Asn 272	engineered mutation
Gly 315	-	expression tag
Ser 316	-	expression tag
Leu 317	-	expression tag
Glu 318	-	expression tag
His 319	-	expression tag
His 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag
His 324	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36102.0
Non-Polymers*	Number of molecules	1
	Total formula weight	92.1
All*	Total formula weight	36194.1

*Water molecules are not included.