MolNFT v1 · #22157 · protein
Crystal structure of the phosphonoacetaldehyde hydrolase D12A mutant complexed with magnesium and substrate phosphonoacetaldehyde
1SWW: “Crystal structure of the phosphonoacetaldehyde hydrolase D12A mutant complexed with magnesium and substrate…”. X-ray diffraction, 2 ligands (POA, MG), 2 pockets (best druggability 0.39). MolNFT v1 #22157 on GenesisL1: 3D structure…
- PDB
- 1SWW
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphonoacetaldehyde hydrolase
- EC
- 3.11.1.1
- UniProt
- O31156
- Ligands
- POA, MG
- Pockets
- 2 · best druggability 0.39
Structure
x-ray diffraction · 1 distinct chain · 55% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphonoacetaldehyde hydrolase (EC 3.11.1.1) | protein | 257 | 55% helix, 9% strand | O31156 |
Ligands and binding sites
- POA · Phosphonoacetaldehyde · ligand · 2 copies · chains A, B
- 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
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 56 | 0.39 | 0.81 | 18 | empty |
| 2 | 68 | 0.28 | 0.73 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 702 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1SWW · Crystal structure of the phosphonoacetaldehyde hydrolase D12A mutant complexed with… · the same entry in another collection · chain A against A, 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 0.99
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 O31156
- Elsewhere: RCSB PDB 1SWW · PDBe 1SWW · UniProt O31156
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