Research workbench
Round 18 arylesterase variant of phosphotriesterase with bound transition state analog
Analyse Round 18 arylesterase variant of phosphotriesterase with bound transition state… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4E3T
- Type
- protein
- Length
- 653 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphotriesterase
- EC
- 3.1.8.1
- Ligands
- HLN, ZN
- Pockets
- 5 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Phosphotriesterase (EC 3.1.8.1) | protein | 327 | 51% helix, 15% strand | — |
| B | Phosphotriesterase (EC 3.1.8.1) | protein | 326 | 50% helix, 14% strand | — |
Ligands and binding sites
- HLN · hexyl(naphthalen-2-yloxy)phosphinic acid · ligand · chains B
- ZN · Zinc ion · metal · 6 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 256 | 0.63 | 0.81 | 32 | ZN, HLN |
| 2 | 282 | 0.61 | 0.79 | 34 | ZN |
| 3 | 67 | 0.34 | 0.76 | 15 | empty |
| 4 | 56 | 0.31 | 0.76 | 13 | empty |
| 5 | 59 | 0.30 | 0.75 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1469 Ų buried · 36 hydrogen bonds · protein-protein
Compared structures
- 4E3T · Round 18 Arylesterase Variant of Phosphotriesterase with Bound Transition State Analog · 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
- Elsewhere: RCSB PDB 4E3T · PDBe 4E3T
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