MolNFT v1 · #62555 · protein
Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound N-(pyridin-3-ylmethyl) aniline, H32 crystal form
3EJ0: “Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound…”. X-ray diffraction, 1 ligand (11X), 1 pocket (best druggability 0.61). MolNFT v1 #62555 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3EJ0
- Type
- protein
- Length
- 173 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Inorganic pyrophosphatase
- EC
- 3.6.1.1
- UniProt
- Q3JUV5
- Ligands
- 11X
- Pockets
- 1 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Inorganic pyrophosphatase (EC 3.6.1.1) | protein | 173 | 20% helix, 35% strand | Q3JUV5 |
Ligands and binding sites
- 11X · N-(pyridin-3-ylmethyl)aniline · ligand · 2 copies · 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 | 211 | 0.61 | 0.81 | 31 | empty |
Compared structures
- 3EJ0 · Crystal structure of inorganic pyrophosphatase from burkholderia pseudomallei with bound… · the same entry in another collection · 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 Q3JUV5
- Elsewhere: RCSB PDB 3EJ0 · PDBe 3EJ0 · UniProt Q3JUV5
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