MolNFT v1 · #95773 · protein
Tannin acyl hydrolase in complex with 3,4-dihydroxybenzoate
4J0I · Tannase: “Tannin acyl hydrolase in complex with 3,4-dihydroxybenzoate”. X-ray diffraction, 1 ligand (DHB), 12 pockets (best druggability 0.63). MolNFT v1 #95773 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4J0I
- Type
- protein
- Length
- 922 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tannase
- UniProt
- B3Y018
- Ligands
- DHB
- Pockets
- 12 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tannase | protein | 452 | 36% helix, 19% strand | B3Y018 |
| B | Tannase | protein | 470 | 34% helix, 20% strand | B3Y018 |
Ligands and binding sites
- DHB · 3,4-dihydroxybenzoic acid · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 7 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 374 | 0.63 | 0.78 | 51 | PEG |
| 2 | 367 | 0.62 | 0.77 | 55 | PEG |
| 3 | 367 | 0.56 | 0.74 | 43 | DHB |
| 4 | 115 | 0.37 | 0.73 | 23 | empty |
| 5 | 113 | 0.36 | 0.73 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 783 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4J0I · Tannin acyl hydrolase in complex with 3,4-dihydroxybenzoate · 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 4J0I · PDBe 4J0I · UniProt B3Y018
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