8Q17
Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Polyketide synthase Pks13 | polymer | 286 | 31777.7 | 2 | UniProt (I6X8D2) Pfam (PF00975) | Mycobacterium tuberculosis | |
| 2 | C, D, E, H, I (A, B) | SULFATE ION | non-polymer | 96.1 | 5 | Chemie (SO4) | |||
| 3 | F, J (A, B) | ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | non-polymer | 436.5 | 2 | Chemie (IL8) | |||
| 4 | G, K (A, B) | GLYCEROL | non-polymer | 92.1 | 2 | Chemie (GOL) | |||
| 5 | L (B) | (2R)-2-{[(2R)-2-{[(2S)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propyl]oxy}propan-1-ol | non-polymer | 250.3 | 1 | Chemie (2Q5) | |||
| 6 | M, N (A, B) | water | water | 18.0 | 340 | Chemie (HOH) |
Sequence modifications
A, B: 1451 - 1733 (UniProt: I6X8D2)
| PDB | External Database | Details |
|---|---|---|
| Ser 1448 | - | expression tag |
| Asn 1449 | - | expression tag |
| Ala 1450 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 63555.5 | |
| Non-Polymers* | Number of molecules | 10 |
| Total formula weight | 1787.8 | |
| All* | Total formula weight | 65343.2 |
