Research workbench
Neurospora crassa catalase-3 expressed in E. COLI, orthorhombic form.
Analyse Neurospora crassa catalase-3 expressed in E. COLI, orthorhombic form. in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3ZJ5
- Type
- protein
- Length
- 2,714 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-3
- EC
- 1.11.1.6
- UniProt
- Q9C169
- Ligands
- HEM, AE3
- Pockets
- 20 · best druggability 0.85
Structure
x-ray diffraction · 4 distinct chains · 33% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catalase-3 (EC 1.11.1.6) | protein | 680 | 33% helix, 18% strand | Q9C169 |
| B | Catalase-3 (EC 1.11.1.6) | protein | 677 | 33% helix, 18% strand | Q9C169 |
| C | Catalase-3 (EC 1.11.1.6) | protein | 679 | 33% helix, 18% strand | Q9C169 |
| D | Catalase-3 (EC 1.11.1.6) | protein | 678 | 33% helix, 17% strand | Q9C169 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, D, B, C
- AE3 · 2-(2-ethoxyethoxy)ethanol · ligand · 3 copies · chains A, B, D
- PG4 · Tetraethylene glycol · additive · 12 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 11 copies · chains A, B, C, D
- TAR · D(-)-tartaric acid · additive · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 19 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 268 | 0.85 | 0.96 | 50 | HEM |
| 2 | 270 | 0.85 | 0.96 | 49 | HEM |
| 3 | 240 | 0.85 | 0.97 | 41 | HEM |
| 4 | 263 | 0.84 | 0.96 | 46 | HEM |
| 5 | 1053 | 0.84 | 0.85 | 119 | AE3 |
Interfaces
6 interfaces between chains.
- A–D · 5828 Ų buried · 93 hydrogen bonds · protein-protein
- B–C · 5797 Ų buried · 88 hydrogen bonds · protein-protein
- A–C · 5045 Ų buried · 67 hydrogen bonds · protein-protein
- B–D · 5042 Ų buried · 67 hydrogen bonds · protein-protein
- C–D · 2301 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
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 Q9C169
- Elsewhere: RCSB PDB 3ZJ5 · PDBe 3ZJ5 · UniProt Q9C169
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