MolNFT v1 · #19248 · protein
Sulfolobus acidocaldarius inorganic pyrophosphatase: an archael pyrophosphatase.
1QEZ · Protein (inorganic pyrophosphatase): “Sulfolobus acidocaldarius inorganic pyrophosphatase: an archael pyrophosphatase.”. X-ray diffraction, 1 ligand (MG), 12 pockets (best druggability 0.82). MolNFT v1 #19248 on GenesisL1: 3D…
- PDB
- 1QEZ
- Type
- protein
- Length
- 1,014 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (inorganic pyrophosphatase)
- EC
- 3.6.1.1
- UniProt
- P50308
- Ligands
- MG
- Pockets
- 12 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Protein (inorganic pyrophosphatase) (EC 3.6.1.1) | protein | 169 | 20% helix, 36% strand | P50308 |
Ligands and binding sites
- MG · Magnesium ion · metal · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 622 | 0.82 | 0.86 | 68 | empty |
| 2 | 960 | 0.81 | 0.82 | 89 | empty |
| 3 | 636 | 0.81 | 0.85 | 67 | empty |
| 4 | 470 | 0.73 | 0.82 | 41 | empty |
| 5 | 461 | 0.73 | 0.82 | 33 | empty |
Interfaces
12 interfaces between chains.
- D–E · 670 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 658 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 650 Ų buried · 7 hydrogen bonds · protein-protein
- E–F · 646 Ų buried · 6 hydrogen bonds · protein-protein
- A–D · 636 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 1QEZ · Sulfolobus acidocaldarius inorganic pyrophosphatase: an archael pyrophosphatase. · the same entry in another collection · chain C against C, TM-score 1.00
- P50308 · AlphaFold monomer V2.0 prediction for inorganic pyrophosphatase (P50308) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P50308
- Elsewhere: RCSB PDB 1QEZ · PDBe 1QEZ · UniProt P50308
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