MolNFT v1 · #149543 · protein
Phosphotriesterase PTE_C23M_4
6G3M · Parathion hydrolase: “Phosphotriesterase PTE_C23M_4”. X-ray diffraction, 5 ligands (VX, E8N, ZN), 3 pockets (best druggability 0.62). MolNFT v1 #149543 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6G3M
- Type
- protein
- Length
- 327 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Parathion hydrolase
- EC
- 3.1.8.1
- UniProt
- P0A434
- Ligands
- VX, E8N, ZN, SO4, CL
- Pockets
- 3 · best druggability 0.62
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Parathion hydrolase (EC 3.1.8.1) | protein | 327 | 51% helix, 14% strand | P0A434 |
Ligands and binding sites
- VX · O-ethylmethylphosphonic acid ester group · ligand · chains A
- E8N · 1-ethyl-1-methyl-cyclohexane · ligand · chains A
- ZN · Zinc ion · metal · 2 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A
- FMT · Formic acid · additive · chains A
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 | 217 | 0.62 | 0.82 | 33 | FMT, ZN, VX |
| 2 | 55 | 0.36 | 0.79 | 16 | GOL |
| 3 | 73 | 0.35 | 0.76 | 16 | empty |
Modifications
Observed in the structure: 2 covalent (additive adduct, covalent ligand).
Compared structures
- 6G3M · Phosphotriesterase PTE_C23M_4 · 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 P0A434
- Elsewhere: RCSB PDB 6G3M · PDBe 6G3M · UniProt P0A434
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