6GBL

Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Parathion hydrolase	polymer	336	36633.3	2	UniProt (P0A434) Pfam (PF02126) In PDB	Brevundimonas diminuta (Pseudomonas diminuta)	Phosphotriesterase,PTE
2	A, B	FORMIC ACID	non-polymer		46.0	2	Chemie (FMT)
3	A, B	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
4	A, B	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	A, B	CACODYLATE ION	non-polymer		137.0	2	Chemie (CAC)
6		water	water		18.0	213	Chemie (HOH)

Sequence modifications

A, B: 34 - 365 (UniProt: P0A434)

PDB	External Database	Details
Ile 30	-	expression tag
Thr 31	-	expression tag
Asn 32	-	expression tag
Ser 33	-	expression tag
Met 54	Thr 54	engineered mutation
Asp 77	Lys 77	engineered mutation
Leu 106	Ile 106	engineered mutation
Glu 111	Ser 111	engineered mutation
Glu 118	Arg 118	engineered mutation
Arg 182	Leu 182	engineered mutation
Arg 185	Lys 185	engineered mutation
Asp 203	Ala 203	engineered mutation
Asp 214	Ala 214	engineered mutation
Asp 222	Ser 222	engineered mutation
Asp 238	Ser 238	engineered mutation
Gly 254	His 254	engineered mutation
Trp 257	His 257	engineered mutation
Ala 269	Ser 269	engineered mutation
Leu 274	Ile 274	engineered mutation
Ala 293	Met 293	engineered mutation
Asp 294	Lys 294	engineered mutation
Thr 303	Leu 303	engineered mutation
Asp 343	Gln 343	engineered mutation
Glu 347	Ala 347	engineered mutation
Thr 348	Gly 348	engineered mutation
Met 350	Thr 350	engineered mutation
Asp 352	Thr 352	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73266.6
Non-Polymers*	Number of molecules	10
	Total formula weight	751.8
All*	Total formula weight	74018.4

*Water molecules are not included.