8P7S
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6FW1Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Parathion hydrolase | polymer | 328 | 35378.1 | 1 | UniProt (P0A434) Pfam (PF02126) | Brevundimonas diminuta | Phosphotriesterase,PTE |
| 2 | B (A) | FORMIC ACID | non-polymer | 46.0 | 1 | Chemie (FMT) | |||
| 3 | C, D (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 4 | E (A) | 1-ethyl-1-methyl-cyclohexane | non-polymer | 126.2 | 1 | Chemie (E8N) | |||
| 5 | F, G (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 6 | H (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 7 | I (A) | O-ETHYLMETHYLPHOSPHONIC ACID ESTER GROUP | non-polymer | 124.1 | 1 | Chemie (VX) | |||
| 8 | J (A) | water | water | 18.0 | 341 | Chemie (HOH) |
Sequence modifications
A: 34 - 361 (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 |
| Gly 254 | His 254 | conflict |
| Asn 274 | Ile 274 | conflict |
| Ser 319 | Arg 319 | conflict |
| Ser 342 | Pro 342 | conflict |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 35378.1 | |
| Non-Polymers* | Number of molecules | 8 |
| Total formula weight | 681.4 | |
| All* | Total formula weight | 36059.4 |
