MolNFT v1 · #147692 · protein
Direct-evolutioned unspecific peroxygenase from agrocybe aegerita, in complex with 1-naphthol (II)
6EKY · Aromatic peroxygenase: “Direct-evolutioned unspecific peroxygenase from agrocybe aegerita, in complex with 1-naphthol (II)”. X-ray diffraction, 6 ligands (1NP, HEM, NAG), 3 pockets (best druggability 0.83). MolNFT v1 #147692 on…
- PDB
- 6EKY
- Type
- protein
- Length
- 324 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aromatic peroxygenase
- EC
- 1.11.2.1
- UniProt
- B9W4V6
- Ligands
- 1NP, HEM, NAG, MG, CL, PO4
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Aromatic peroxygenase (EC 1.11.2.1) | protein | 324 | 43% helix, 6% strand | B9W4V6 |
Ligands and binding sites
- 1NP · 1-naphthol · ligand · 5 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 5 copies · chains A
- MG · Magnesium ion · metal · chains A
- CL · Chloride ion · ion · chains A
- PO4 · Phosphate ion · ion · chains A
- MOH · Methanol · additive · 14 copies · chains A
- GOL · Glycerol · additive · 4 copies · 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 | 645 | 0.83 | 0.87 | 60 | HEM, 1NP |
| 2 | 126 | 0.46 | 0.78 | 21 | MOH |
| 3 | 58 | 0.29 | 0.75 | 16 | empty |
Modifications
Observed in the structure: 5 glycan, 1 disulfide (N-glycosylation, disulfide).
Compared structures
- 6EKY · Direct-evolutioned unspecific peroxygenase from Agrocybe aegerita, in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- 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 6EKY · PDBe 6EKY · UniProt B9W4V6
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