8P7I

The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes

Replaces:  6FEI

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	340	36756.6	2	UniProt (P0A434) Pfam (PF02126) In PDB	Brevundimonas 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	(2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol	non-polymer		148.2	2	Chemie (X3E)
5		water	water		18.0	531	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Ile 26	-	expression tag
Ser 27	-	expression tag
Glu 28	-	expression tag
Phe 29	-	expression tag
Ile 30	-	expression tag
Thr 31	-	expression tag
Asn 32	-	expression tag
Ser 33	-	expression tag
Ala 77	Lys 77	conflict
Val 80	Ala 80	conflict
Ala 106	Ile 106	conflict
Glu 132	Phe 132	conflict
Gln 173	Thr 173	conflict
Arg 185	Lys 185	conflict
Phe 203	Ala 203	conflict
Gly 254	His 254	conflict
Asn 274	Ile 274	conflict
Ser 319	Arg 319	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73513.3
Non-Polymers*	Number of molecules	8
	Total formula weight	650.0
All*	Total formula weight	74163.3

*Water molecules are not included.