4OB6

Complex structure of esterase rPPE S159A/W187H and substrate (S)-Ac-CPA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Alpha/beta hydrolase fold-3 domain protein	polymer	341	36813.6	1	UniProt (L7PYQ2) Pfam (PF07859)	Pseudomonas
2	B, C, D (A)	(2S)-(acetyloxy)(2-chlorophenyl)ethanoic acid	non-polymer		228.6	3	Chemie (S2T)
3	E (A)	water	water		18.0	223	Chemie (HOH)

Sequence modifications

A: 1 - 316 (UniProt: L7PYQ2)

PDB	External Database	Details
Met -14	-	expression tag
Ala -13	-	expression tag
Ser -12	-	expression tag
Met -11	-	expression tag
Thr -10	-	expression tag
Gly -9	-	expression tag
Gly -8	-	expression tag
Gln -7	-	expression tag
Gln -6	-	expression tag
Met -5	-	expression tag
Gly -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
Ser 0	-	expression tag
Gln 10	Lys 10	SEE REMARK 999
Ala 159	Ser 159	engineered mutation
His 187	Trp 187	engineered mutation
Leu 317	-	expression tag
Glu 318	-	expression tag
Leu 319	-	expression tag
Glu 320	-	expression tag
His 321	-	expression tag
His 322	-	expression tag
His 323	-	expression tag
His 324	-	expression tag
His 325	-	expression tag
His 326	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36813.6
Non-Polymers*	Number of molecules	3
	Total formula weight	685.9
All*	Total formula weight	37499.5

*Water molecules are not included.