3T1G

Engineering of organophosphate hydrolase by computational design and directed evolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	organophosphate hydrolase	polymer	353	40180.7	1	UniProt (P03958) Pfam (PF00962) In PDB	Mus musculus (mouse)
2	A	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	A	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
4		water	water		18.0	136	Chemie (HOH)

Sequence modifications

A: 4 - 352 (UniProt: P03958)

PDB	External Database	Details
Gly 0	-	expression tag
Ser 1	-	expression tag
His 2	-	expression tag
Met 3	-	expression tag
Ser 19	Asp 19	engineered mutation
Gln 58	Leu 58	engineered mutation
Thr 61	Phe 61	engineered mutation
Trp 65	Phe 65	engineered mutation
His 138	Gln 138	engineered mutation
Ile 183	Ala 183	engineered mutation
Phe 218	Val 218	engineered mutation
Ala 296	Asp 296	engineered mutation
Glu 299	Ile 299	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	40180.7
Non-Polymers*	Number of molecules	5
	Total formula weight	301.7
All*	Total formula weight	40482.4

*Water molecules are not included.