MolNFT v1 · #81470 · protein
Crystal structure of pte mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T with cyclohexyl methylphosphonate inhibitor
3URN · Parathion hydrolase: “Crystal structure of pte mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T with cyclohexyl methylphosphonate…”. X-ray diffraction, 2 ligands (QMP, CO), 4 pockets (best druggability 0.63). MolNFT v1 #81470 on…
- PDB
- 3URN
- Type
- protein
- Length
- 654 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Parathion hydrolase
- EC
- 3.1.8.1
- UniProt
- P0A434
- Ligands
- QMP, CO
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Parathion hydrolase (EC 3.1.8.1) | protein | 327 | 51% helix, 13% strand | P0A434 |
Ligands and binding sites
- QMP · cyclohexyl methylphosphonate · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B
- IMD · Imidazole · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 244 | 0.63 | 0.82 | 37 | QMP, IMD |
| 2 | 172 | 0.63 | 0.85 | 31 | empty |
| 3 | 242 | 0.62 | 0.81 | 35 | CO, QMP, IMD |
| 4 | 53 | 0.31 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1483 Ų buried · 36 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 3URN · Crystal Structure of PTE mutant H254G/H257W/L303T/K185R/I274N/A80V/S61T with cyclohexyl… · 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 3URN · PDBe 3URN · UniProt P0A434
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