MolNFT v1 · #135421 · protein
Alpha-esterase-7 in complex with naphthalen-2-ylboronic acid
5TYL · Carboxylic ester hydrolase: “Alpha-esterase-7 in complex with naphthalen-2-ylboronic acid”. X-ray diffraction, 1 ligand (7N7), 3 pockets (best druggability 0.75). MolNFT v1 #135421 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5TYL
- Type
- protein
- Length
- 566 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carboxylic ester hydrolase
- EC
- 3.1.1.-
- UniProt
- Q25252
- Ligands
- 7N7
- Pockets
- 3 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carboxylic ester hydrolase (EC 3.1.1.-) | protein | 566 | 39% helix, 16% strand | Q25252 |
Ligands and binding sites
- 7N7 · naphthalen-2-ylboronic acid · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 706 | 0.75 | 0.80 | 56 | 7N7 |
| 2 | 272 | 0.65 | 0.82 | 37 | empty |
| 3 | 159 | 0.54 | 0.80 | 30 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 5TYL · alpha-esterase-7 in complex with naphthalen-2-ylboronic 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 5TYL · PDBe 5TYL · UniProt Q25252
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