Research workbench
Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-1439
Analyse Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-1439 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6FE3
- Type
- protein
- Length
- 665 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphodiesterase
- EC
- 3.1.4.-
- UniProt
- Q8WQX9
- Ligands
- GAI, D68, ZN, MG
- Pockets
- 4 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphodiesterase (EC 3.1.4.-) | protein | 333 | 71% helix, 0% strand | Q8WQX9 |
| B | Phosphodiesterase (EC 3.1.4.-) | protein | 332 | 72% helix, 0% strand | Q8WQX9 |
Ligands and binding sites
- GAI · Guanidine · ligand · 7 copies · chains A, B
- D68 · 1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- FMT · Formic acid · additive · 4 copies · chains A
- GOL · Glycerol · additive · 4 copies · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.73 | 0.83 | 44 | D68, MG |
| 2 | 455 | 0.72 | 0.82 | 44 | MG |
| 3 | 241 | 0.52 | 0.76 | 34 | empty |
| 4 | 68 | 0.30 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 756 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 6FE3 · Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1439 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q8WQX9
- Elsewhere: RCSB PDB 6FE3 · PDBe 6FE3 · UniProt Q8WQX9
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