MolNFT v1 · #81449 · protein
Crystal structure of pte mutant H254G/H257W/L303T/K185R/I274N/A80V
3UR2 · Parathion hydrolase: “Crystal structure of pte mutant H254G/H257W/L303T/K185R/I274N/A80V”. X-ray diffraction, 1 ligand (CO), 6 pockets (best druggability 0.69). MolNFT v1 #81449 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3UR2
- Type
- protein
- Length
- 652 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
- CO
- Pockets
- 6 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Parathion hydrolase (EC 3.1.8.1) | protein | 327 | 51% helix, 14% strand | P0A434 |
| B | Parathion hydrolase (EC 3.1.8.1) | protein | 325 | 50% helix, 13% strand | P0A434 |
Ligands and binding sites
- CO · Cobalt (II) ion · metal · 4 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 4 copies · chains A
- IMD · Imidazole · additive · 3 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 176 | 0.69 | 0.88 | 32 | EDO |
| 2 | 254 | 0.62 | 0.81 | 35 | CO, IMD |
| 3 | 199 | 0.61 | 0.82 | 34 | IMD |
| 4 | 59 | 0.37 | 0.79 | 16 | EDO |
| 5 | 67 | 0.32 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1444 Ų buried · 35 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 3UR2 · Crystal Structure of PTE mutant H254G/H257W/L303T/K185R/I274N/A80V · 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 3UR2 · PDBe 3UR2 · UniProt P0A434
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