MolNFT v1 · #9375 · protein
Refined structure of yeast inorganic pyrophosphatase and its K61R mutant
1HUJ: “Refined structure of yeast inorganic pyrophosphatase and its K61R mutant”. X-ray diffraction, 1 ligand (MG), 4 pockets (best druggability 0.64). MolNFT v1 #9375 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1HUJ
- Type
- protein
- Length
- 562 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inorganic pyrophosphatase
- EC
- 3.6.1.1
- UniProt
- P00817
- Ligands
- MG
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Inorganic pyrophosphatase (EC 3.6.1.1) | protein | 281 | 21% helix, 31% strand | P00817 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 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 | 582 | 0.64 | 0.75 | 59 | empty |
| 2 | 323 | 0.63 | 0.79 | 31 | MG |
| 3 | 78 | 0.56 | 0.87 | 15 | empty |
| 4 | 140 | 0.53 | 0.81 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1032 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 1HUJ · Refined structure of yeast inorganic pyrophosphatase and its K61R mutant · the same entry in another collection · chain A against A, TM-score 1.00
- P00817 · AlphaFold monomer V2.0 prediction for inorganic pyrophosphatase (P00817) · a predicted model of the same protein · 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 P00817
- Elsewhere: RCSB PDB 1HUJ · PDBe 1HUJ · UniProt P00817
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