MolNFT v1 · #20812 · protein
Phosphonoacetaldehyde hydrolase complexed with magnesium
1RQN: “Phosphonoacetaldehyde hydrolase complexed with magnesium”. X-ray diffraction, 1 ligand (MG), 6 pockets (best druggability 0.67). MolNFT v1 #20812 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1RQN
- 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
- MG
- Pockets
- 6 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphonoacetaldehyde hydrolase | protein | 257 | 54% helix, 9% strand | O31156 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 193 | 0.67 | 0.85 | 27 | MG |
| 2 | 56 | 0.44 | 0.83 | 18 | empty |
| 3 | 58 | 0.32 | 0.76 | 16 | empty |
| 4 | 63 | 0.29 | 0.74 | 14 | empty |
| 5 | 57 | 0.27 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 680 Ų buried · 0 hydrogen bonds · protein-protein
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 O31156
- Elsewhere: RCSB PDB 1RQN · PDBe 1RQN · UniProt O31156
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