Research workbench
alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acid
Analyse alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5TYK
- Type
- protein
- Length
- 566 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.65
- Source
- Lucilia cuprina
- Molecule
- Carboxylic ester hydrolase
- EC
- 3.1.1.-
- UniProt
- Q25252
- Ligands
- 7N4
- Pockets
- 4 · best druggability 0.76
Structure
x-ray diffraction · resolution 1.65 · 1 distinct chain · 38% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxylic ester hydrolase (EC 3.1.1.-) | protein | 566 | 38% helix, 16% strand | Q25252 |
Ligands and binding sites
- 7N4 · {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid · ligand · chains A
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 | 753 | 0.76 | 0.80 | 58 | 7N4 |
| 2 | 200 | 0.59 | 0.81 | 39 | empty |
| 3 | 178 | 0.57 | 0.81 | 31 | empty |
| 4 | 52 | 0.31 | 0.76 | 10 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5TYK · Alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl) METHOXY]PHENYLBORINIC acid · 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 Q25252
- Elsewhere: RCSB PDB 5TYK · PDBe 5TYK · UniProt Q25252
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