3AIL

Crystal structure of a HSL-like carboxylesterase from Sulfolobus tokodaii complexed with paraoxon

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	303aa long hypothetical esterase	polymer	323	36012.9	4	UniProt (Q976W8) Pfam (PF07859)	Sulfolobus tokodaii	Carboxylesterase
2	E, H, K, O (A, B, C, D)	DIETHYL PHOSPHONATE	non-polymer		138.1	4	Chemie (DEP)
3	F, J, L, M (A, B, C)	(4R)-2-METHYLPENTANE-2,4-DIOL	non-polymer		118.2	4	Chemie (MRD)
4	G, I, N, P (A, B, C, D)	PHOSPHATE ION	non-polymer		95.0	4	Chemie (PO4)
5	Q, R, S, T (A, B, C, D)	water	water		18.0	664	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 303 (UniProt: Q976W8)

PDB	External Database	Details
Met -19	-	expression tag
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

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	144051.8
Non-Polymers*	Number of molecules	12
	Total formula weight	1405.0
All*	Total formula weight	145456.8

*Water molecules are not included.