5G57
Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B | PHOSPHODIESTERASE B1 | polymer | 360 | 40623.3 | 2 | UniProt (Q8WQX9) Pfam (PF00233) In PDB | TRYPANOSOMA BRUCEI | |
| 2 | A, B | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 3 | A, B | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 4 | A | FORMIC ACID | non-polymer | 46.0 | 2 | Chemie (FMT) | |||
| 5 | A, B | GLYCEROL | non-polymer | 92.1 | 8 | Chemie (GOL) | |||
| 6 | A | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 1 | Chemie (PEG) | |||
| 7 | A, B | GUANIDINE | non-polymer | 59.1 | 7 | Chemie (GAI) | |||
| 8 | A, B | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one | non-polymer | 584.7 | 2 | Chemie (6M5) | |||
| 9 | water | water | 18.0 | 496 | Chemie (HOH) |
Sequence modifications
A, B: 565 - 918 (UniProt: Q8WQX9)
| PDB | External Database | Details |
|---|---|---|
| Gly 559 | - | expression tag |
| Ser 560 | - | expression tag |
| His 561 | - | expression tag |
| Met 562 | - | expression tag |
| Ala 563 | - | expression tag |
| Ser 564 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 81246.7 | |
| Non-Polymers* | Number of molecules | 24 |
| Total formula weight | 2697.3 | |
| All* | Total formula weight | 83943.9 |
