MolNFT v1 · #95775 · protein
Tannin acyl hydrolase in complex with ethyl gallate
4J0K · Tannase: “Tannin acyl hydrolase in complex with ethyl gallate”. X-ray diffraction, 1 ligand (EGR), 10 pockets (best druggability 0.65). MolNFT v1 #95775 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4J0K
- Type
- protein
- Length
- 924 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tannase
- UniProt
- B3Y018
- Ligands
- EGR
- Pockets
- 10 · best druggability 0.65
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tannase | protein | 454 | 35% helix, 19% strand | B3Y018 |
| B | Tannase | protein | 470 | 34% helix, 21% strand | B3Y018 |
Ligands and binding sites
- EGR · ethyl 3,4,5-trihydroxybenzoate · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains B
- PGE · Triethylene glycol · additive · chains A
- PG4 · Tetraethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 624 | 0.65 | 0.75 | 45 | EGR |
| 2 | 437 | 0.65 | 0.78 | 65 | PGE |
| 3 | 357 | 0.62 | 0.78 | 53 | empty |
| 4 | 220 | 0.50 | 0.75 | 31 | EGR |
| 5 | 123 | 0.38 | 0.73 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 774 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 4J0K · Tannin acyl hydrolase in complex with ethyl gallate · 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 B3Y018
- Elsewhere: RCSB PDB 4J0K · PDBe 4J0K · UniProt B3Y018
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