MolNFT v1 · #40229 · protein
Yeast inorganic pyrophosphatase variant D115E with magnesium and phosphate
2IK2: “Yeast inorganic pyrophosphatase variant D115E with magnesium and phosphate”. X-ray diffraction, 2 ligands (MG, PO4), 7 pockets (best druggability 0.61). MolNFT v1 #40229 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 2IK2
- Type
- protein
- Length
- 558 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, PO4
- Pockets
- 7 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 20% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inorganic pyrophosphatase (EC 3.6.1.1) | protein | 276 | 20% helix, 28% strand | P00817 |
| B | Inorganic pyrophosphatase (EC 3.6.1.1) | protein | 282 | 20% helix, 33% strand | P00817 |
Ligands and binding sites
- MG · Magnesium ion · metal · 8 copies · chains A, B
- PO4 · Phosphate ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 487 | 0.61 | 0.75 | 46 | empty |
| 2 | 188 | 0.53 | 0.78 | 29 | MG, PO4 |
| 3 | 51 | 0.47 | 0.85 | 18 | empty |
| 4 | 105 | 0.46 | 0.80 | 27 | MG, PO4 |
| 5 | 57 | 0.45 | 0.83 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1013 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2IK2 · Yeast inorganic pyrophosphatase variant D115E with magnesium and phosphate · 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 B 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 2IK2 · PDBe 2IK2 · UniProt P00817
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