MolNFT v1 · #84303 · protein
S221M V223F Y359A mutant of 4-hydroxymandelate synthase from streptomyces coelicolor
3ZGJ · 4-hydroxyphenylpyruvic acid dioxygenase: “S221M V223F Y359A mutant of 4-hydroxymandelate synthase from streptomyces coelicolor”. X-ray diffraction, 2 ligands (RMN, CO), 7 pockets (best druggability 0.75). MolNFT v1 #84303 on…
- PDB
- 3ZGJ
- Type
- protein
- Length
- 670 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxyphenylpyruvic acid dioxygenase
- EC
- 1.13.11.46
- UniProt
- Q9Z4X7
- Ligands
- RMN, CO
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxyphenylpyruvic acid dioxygenase (EC 1.13.11.46) | protein | 327 | 29% helix, 36% strand | Q9Z4X7 |
| B | 4-hydroxyphenylpyruvic acid dioxygenase (EC 1.13.11.46) | protein | 343 | 29% helix, 36% strand | Q9Z4X7 |
Ligands and binding sites
- RMN · (R)-mandelic acid · ligand · 2 copies · chains A, B
- CO · Cobalt (II) ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 73 | 0.75 | 0.98 | 20 | RMN |
| 2 | 75 | 0.74 | 0.97 | 21 | CO, RMN |
| 3 | 836 | 0.74 | 0.78 | 84 | empty |
| 4 | 110 | 0.55 | 0.83 | 16 | empty |
| 5 | 106 | 0.54 | 0.83 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 453 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
- 3ZGJ · S221M V223F Y359A mutant of 4-Hydroxymandelate synthase from Streptomyces coelicolor · 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 Q9Z4X7
- Elsewhere: RCSB PDB 3ZGJ · PDBe 3ZGJ · UniProt Q9Z4X7
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