Research workbench
Evolved unspecific peroxygenase with A77L mutation in complex with palmitoleic acid
Analyse Evolved unspecific peroxygenase with A77L mutation in complex with palmitoleic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7PN7
- Type
- protein
- Length
- 325 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 1.65
- Source
- Agrocybe aegerita
- Molecule
- Aromatic peroxygenase
- EC
- 1.11.2.1
- UniProt
- B9W4V6
- Ligands
- HEM, PAM, NAG, MG, PO4, CL
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · resolution 1.65 · 1 distinct chain · 43% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic peroxygenase (EC 1.11.2.1) | protein | 325 | 43% helix, 6% strand | B9W4V6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- PAM · Palmitoleic acid · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
- MG · Magnesium ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A
- CL · Chloride ion · ion · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 578 | 0.83 | 0.87 | 54 | HEM, PAM |
| 2 | 128 | 0.46 | 0.78 | 21 | empty |
| 3 | 50 | 0.27 | 0.75 | 16 | empty |
Modifications
Observed in the structure: 5 glycan, 1 disulfide (N-glycosylation, disulfide).
Compared structures
- B9W4V6 · AlphaFold monomer V2.0 prediction for aromatic peroxygenase (B9W4V6) · a predicted model of the same protein · 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 B9W4V6
- Elsewhere: RCSB PDB 7PN7 · PDBe 7PN7 · UniProt B9W4V6
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