MolNFT v1 · #85730 · protein
Structure of phenolic acid decarboxylase from bacillus subtilis: TYR19ALA mutant in complex with coumaric acid
4ALB · Phenolic acid decarboxylase padc: “Structure of phenolic acid decarboxylase from bacillus subtilis: TYR19ALA mutant in complex with coumaric acid”. X-ray diffraction, 1 ligand (HC4), 6 pockets (best druggability 0.80). MolNFT v1…
- PDB
- 4ALB
- Type
- protein
- Length
- 475 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phenolic acid decarboxylase padc
- EC
- 4.1.1.-
- UniProt
- O07006
- Ligands
- HC4
- Pockets
- 6 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 21% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Phenolic acid decarboxylase padc (EC 4.1.1.-) | protein | 158 | 21% helix, 43% strand | O07006 |
| B | Phenolic acid decarboxylase padc (EC 4.1.1.-) | protein | 159 | 21% helix, 43% strand | O07006 |
Ligands and binding sites
- HC4 · 4'-hydroxycinnamic acid · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 109 | 0.80 | 0.99 | 22 | HC4 |
| 2 | 109 | 0.80 | 0.98 | 24 | HC4 |
| 3 | 95 | 0.79 | 0.99 | 23 | HC4 |
| 4 | 97 | 0.35 | 0.74 | 25 | empty |
| 5 | 67 | 0.31 | 0.75 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1211 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 4ALB · Structure of Phenolic Acid Decarboxylase from Bacillus subtilis: Tyr19Ala mutant in… · the same entry in another collection · chain A against A, TM-score 1.00
- O07006 · AlphaFold monomer V2.0 prediction for phenolic acid decarboxylase padc (O07006) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O07006
- Elsewhere: RCSB PDB 4ALB · PDBe 4ALB · UniProt O07006
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