8P7V

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

Replaces:  6G3L

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Parathion hydrolase	polymer	331	35747.6	1	UniProt (P0A434) Pfam (PF02126) In PDB	Brevundimonas diminuta	Phosphotriesterase,PTE
2	A	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
3	A	FORMIC ACID	non-polymer		46.0	1	Chemie (FMT)
4	A	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A	1-ethyl-1-methyl-cyclohexane	non-polymer		126.2	1	Chemie (E8N)
6	A	METHYLPHOSPHONIC ACID ESTER GROUP	non-polymer		96.0	1	Chemie (GB)
7	A	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
8	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
9		water	water		18.0	296	Chemie (HOH)

Sequence modifications

A: 34 - 364 (UniProt: P0A434)

PDB	External Database	Details
Ala 77	Lys 77	conflict
Val 80	Ala 80	conflict
Glu 132	Phe 132	conflict
Asn 173	Thr 173	conflict
Arg 185	Lys 185	conflict
Leu 203	Ala 203	conflict
Gly 254	His 254	conflict
Asn 274	Ile 274	conflict
Ser 319	Arg 319	conflict
Ser 342	Pro 342	conflict
Asn 343	Gln 343	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35747.6
Non-Polymers*	Number of molecules	10
	Total formula weight	837.5
All*	Total formula weight	36585.1

*Water molecules are not included.