MolNFT v1 · #86043 · protein
Crystal structure, recombinant expression and mutagenesis studies of the bifunctional catalase-phenol oxidase from scytalidium thermophilum
4AUN: “Crystal structure, recombinant expression and mutagenesis studies of the bifunctional catalase-phenol oxidase…”. X-ray diffraction, 2 ligands (HDD, CA), 20 pockets (best druggability 0.87). MolNFT v1 #86043 on GenesisL1: 3D…
- PDB
- 4AUN
- Type
- protein
- Length
- 5,370 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-phenol oxidase
- EC
- 1.11.1.6
- Ligands
- HDD, CA
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 5 distinct chains · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catalase-phenol oxidase (EC 1.11.1.6) | protein | 671 | 33% helix, 19% strand | — |
| B, C, G | Catalase-phenol oxidase (EC 1.11.1.6) | protein | 673 | 33% helix, 19% strand | — |
| D | Catalase-phenol oxidase (EC 1.11.1.6) | protein | 674 | 34% helix, 17% strand | — |
| E, F | Catalase-phenol oxidase (EC 1.11.1.6) | protein | 668 | 33% helix, 17% strand | — |
| H | Catalase-phenol oxidase (EC 1.11.1.6) | protein | 670 | 33% helix, 19% strand | — |
Ligands and binding sites
- HDD · Cis-heme D hydroxychlorin gamma-spirolactone · ligand · 8 copies · chains A, B, C, E, D, F, G, H
- CA · Calcium ion · metal · 9 copies · chains A, B, G, H, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 462 | 0.87 | 0.94 | 89 | empty |
| 2 | 1082 | 0.86 | 0.87 | 116 | CA |
| 3 | 1052 | 0.85 | 0.87 | 110 | CA |
| 4 | 1096 | 0.85 | 0.86 | 109 | CA |
| 5 | 1056 | 0.85 | 0.86 | 106 | empty |
Interfaces
13 interfaces between chains.
- G–H · 5760 Ų buried · 88 hydrogen bonds · protein-protein
- A–B · 5754 Ų buried · 90 hydrogen bonds · protein-protein
- D–F · 5754 Ų buried · 86 hydrogen bonds · protein-protein
- C–E · 5744 Ų buried · 88 hydrogen bonds · protein-protein
- A–G · 5068 Ų buried · 69 hydrogen bonds · protein-protein
Compared structures
- 4AUN · Crystal structure, recombinant expression and mutagenesis studies of the bifunctional… · 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
- Elsewhere: RCSB PDB 4AUN · PDBe 4AUN
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