MolNFT v1 · #9780 · protein
Streptococcus mutans inorganic pyrophosphatase
1I74 · Probable manganese-dependent inorganic pyrophosphatase: “Streptococcus mutans inorganic pyrophosphatase”. X-ray diffraction, 3 ligands (MN, MG, SO4), 4 pockets (best druggability 0.76). MolNFT v1 #9780 on GenesisL1: 3D structure…
- PDB
- 1I74
- Type
- protein
- Length
- 618 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable manganese-dependent inorganic pyrophosphatase
- EC
- 3.6.1.1
- UniProt
- O68579
- Ligands
- MN, MG, SO4
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Probable manganese-dependent inorganic pyrophosphatase (EC 3.6.1.1) | protein | 309 | 41% helix, 20% strand | O68579 |
Ligands and binding sites
- MN · Manganese (II) ion · metal · 4 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 4 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 801 | 0.76 | 0.80 | 61 | MG, SO4 |
| 2 | 508 | 0.76 | 0.84 | 66 | MG, SO4 |
| 3 | 151 | 0.43 | 0.75 | 18 | empty |
| 4 | 144 | 0.40 | 0.74 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 845 Ų buried · 16 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 modified (engineered).
Compared structures
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 O68579
- Elsewhere: RCSB PDB 1I74 · PDBe 1I74 · UniProt O68579
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