MolNFT v1 · #115816 · protein
Crystal structure of N-terminal domain truncated trypanosoma cruzi vacuolar soluble pyrophosphatases in complex with ppi
5CUX · Acidocalcisomal pyrophosphatase: “Crystal structure of N-terminal domain truncated trypanosoma cruzi vacuolar soluble pyrophosphatases in…”. X-ray diffraction, 2 ligands (POP, PO4), 4 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 5CUX
- Type
- protein
- Length
- 520 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acidocalcisomal pyrophosphatase
- UniProt
- Q4JH30
- Ligands
- POP, PO4
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 19% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acidocalcisomal pyrophosphatase | protein | 263 | 19% helix, 33% strand | Q4JH30 |
| B | Acidocalcisomal pyrophosphatase | protein | 257 | 18% helix, 34% strand | Q4JH30 |
Ligands and binding sites
- POP · Pyrophosphate 2- · ligand · 3 copies · chains A, B
- PO4 · Phosphate ion · ion · 7 copies · chains A, 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 988 | 0.80 | 0.81 | 100 | POP, PO4 |
| 2 | 543 | 0.73 | 0.81 | 63 | PO4 |
| 3 | 383 | 0.65 | 0.79 | 38 | PO4 |
| 4 | 275 | 0.62 | 0.80 | 30 | POP |
Interfaces
1 interface between chains.
- A–B · 2549 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 5CUX · Crystal structure of N-terminal domain truncated Trypanosoma cruzi Vacuolar Soluble… · 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 Q4JH30
- Elsewhere: RCSB PDB 5CUX · PDBe 5CUX · UniProt Q4JH30
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