MolNFT v1 · #31430 · protein
Inorganic pyrophosphatase complexed with magnesium pyrophosphate and fluoride
2AUU: “Inorganic pyrophosphatase complexed with magnesium pyrophosphate and fluoride”. X-ray diffraction, 5 ligands (POP, MG, NA), 1 pocket (best druggability 0.53). MolNFT v1 #31430 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2AUU
- Type
- protein
- Length
- 175 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inorganic pyrophosphatase
- EC
- 3.6.1.1
- UniProt
- P0A7A9
- Ligands
- POP, MG, NA, CL, F
- Pockets
- 1 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inorganic pyrophosphatase (EC 3.6.1.1) | protein | 175 | 20% helix, 33% strand | P0A7A9 |
Ligands and binding sites
- POP · Pyrophosphate 2- · ligand · chains A
- MG · Magnesium ion · metal · 4 copies · chains A
- NA · Sodium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 2 copies · chains A
- F · Fluoride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.53 | 0.81 | 31 | MG, F, POP |
Compared structures
- 2AUU · Inorganic pyrophosphatase complexed with magnesium pyrophosphate and fluoride · the same entry in another collection · chain A against A, TM-score 1.00
- P0A7A9 · AlphaFold monomer V2.0 prediction for inorganic pyrophosphatase (P0A7A9) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P0A7A9
- Elsewhere: RCSB PDB 2AUU · PDBe 2AUU · UniProt P0A7A9
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