MolNFT v1 · #103304 · protein
Crystal structure of phosphotriesterase variant R0
4PCP · Phosphotriesterase variant pte-R0: “Crystal structure of phosphotriesterase variant R0”. X-ray diffraction, 1 ligand (ZN), 5 pockets (best druggability 0.67). MolNFT v1 #103304 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4PCP
- Type
- protein
- Length
- 660 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphotriesterase variant pte-R0
- EC
- 3.1.8.1
- UniProt
- A0A060GYS1
- Ligands
- ZN
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphotriesterase variant pte-R0 (EC 3.1.8.1) | protein | 329 | 49% helix, 14% strand | A0A060GYS1 |
| G | Phosphotriesterase variant pte-R0 (EC 3.1.8.1) | protein | 331 | 51% helix, 15% strand | A0A060GYS1 |
Ligands and binding sites
- ZN · Zinc ion · metal · 4 copies · chains A, G
- CAC · Cacodylate ion · additive · 2 copies · chains A, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 180 | 0.67 | 0.87 | 36 | empty |
| 2 | 230 | 0.59 | 0.80 | 32 | CAC |
| 3 | 239 | 0.58 | 0.79 | 35 | CAC |
| 4 | 86 | 0.38 | 0.76 | 16 | empty |
| 5 | 74 | 0.37 | 0.77 | 14 | empty |
Interfaces
1 interface between chains.
- A–G · 1353 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 4PCP · Crystal structure of Phosphotriesterase variant R0 · 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 A0A060GYS1
- Elsewhere: RCSB PDB 4PCP · PDBe 4PCP · UniProt A0A060GYS1
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