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: 6G3LEntity
| 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 | 331 | 35747.6 | 1 | UniProt (P0A434) | Brevundimonas diminuta | Phosphotriesterase,PTE |
| 2 | B (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 1 | Chemie (EDO) | |||
| 3 | C (A) | FORMIC ACID | non-polymer | 46.0 | 1 | Chemie (FMT) | |||
| 4 | D, E (A) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 5 | F (A) | 1-ethyl-1-methyl-cyclohexane | non-polymer | 126.2 | 1 | Chemie (E8N) | |||
| 6 | G (A) | METHYLPHOSPHONIC ACID ESTER GROUP | non-polymer | 96.0 | 1 | Chemie (GB) | |||
| 7 | H, I (A) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 8 | J, K (A) | SULFATE ION | non-polymer | 96.1 | 2 | Chemie (SO4) | |||
| 9 | L (A) | 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 |
Sequence viewer
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 |
