Research workbench
Round 18 arylesterase variant of phosphotriesterase with bound cacodylate
Analyse Round 18 arylesterase variant of phosphotriesterase with bound cacodylate in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4GY1
- Type
- protein
- Length
- 658 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arylesterase variant of phosphotriesterase
- EC
- 3.1.8.1
- Ligands
- ZN
- Pockets
- 4 · best druggability 0.64
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arylesterase variant of phosphotriesterase (EC 3.1.8.1) | protein | 330 | 50% helix, 15% strand | — |
| B | Arylesterase variant of phosphotriesterase (EC 3.1.8.1) | protein | 328 | 50% helix, 14% strand | — |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, B
- CAC · Cacodylate ion · additive · 2 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 282 | 0.64 | 0.81 | 43 | ZN, CAC |
| 2 | 223 | 0.60 | 0.81 | 28 | CAC |
| 3 | 68 | 0.33 | 0.75 | 13 | empty |
| 4 | 66 | 0.32 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1460 Ų buried · 37 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (carboxylation).
Compared structures
- 4GY1 · Round 18 Arylesterase Variant of Phosphotriesterase with Bound Cacodylate · 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 4GY1 · PDBe 4GY1
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