MolNFT v1 · #20810 · protein
Crystal structure of phosponoacetaldehyde hydrolase complexed with magnesium and the inhibitor vinyl sulfonate
1RQL · Phosphonoacetaldehyde hydrolase: “Crystal structure of phosponoacetaldehyde hydrolase complexed with magnesium and the inhibitor vinyl sulfonate”. X-ray diffraction, 2 ligands (VSO, MG), 3 pockets (best druggability 0.68). MolNFT v1…
- PDB
- 1RQL
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphonoacetaldehyde hydrolase
- UniProt
- O31156
- Ligands
- VSO, MG
- Pockets
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 53% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphonoacetaldehyde hydrolase | protein | 257 | 53% helix, 9% strand | O31156 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 200 | 0.68 | 0.86 | 27 | MG |
| 2 | 95 | 0.34 | 0.73 | 21 | empty |
| 3 | 59 | 0.31 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 680 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1RQL · Crystal Structure of Phosponoacetaldehyde Hydrolase Complexed with Magnesium and the… · the same entry in another collection · chain B against B, TM-score 1.00
- O31156 · AlphaFold monomer V2.0 prediction for phosphonoacetaldehyde hydrolase (O31156) · a predicted model of the same protein · chain A against A, TM-score 0.92
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 O31156
- Elsewhere: RCSB PDB 1RQL · PDBe 1RQL · UniProt O31156
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