MolNFT v1 · #138388 · protein
Crystal structure of the catalase-peroxidase from neurospora crassa at 2.9 a
5WHQ: “Crystal structure of the catalase-peroxidase from neurospora crassa at 2.9 a”. X-ray diffraction, 2 ligands (HEM, K), 20 pockets (best druggability 0.83). MolNFT v1 #138388 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5WHQ
- Type
- protein
- Length
- 1,422 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- Q8X182
- Ligands
- HEM, K
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catalase-peroxidase (EC 1.11.1.21) | protein | 711 | 43% helix, 7% strand | Q8X182 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 602 | 0.83 | 0.87 | 68 | HEM |
| 2 | 573 | 0.82 | 0.87 | 67 | HEM |
| 3 | 159 | 0.79 | 0.95 | 28 | empty |
| 4 | 92 | 0.77 | 0.98 | 19 | empty |
| 5 | 96 | 0.75 | 0.96 | 29 | empty |
Interfaces
1 interface between chains.
- A–B · 4907 Ų buried · 53 hydrogen bonds · protein-protein
Compared structures
- 5WHQ · Crystal structure of the catalase-peroxidase from Neurospora crassa at 2.9 A · the same entry in another collection · chain A against A, TM-score 1.00
- Q8X182 · AlphaFold monomer V2.0 prediction for catalase-peroxidase (Q8X182) · 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 Q8X182
- Elsewhere: RCSB PDB 5WHQ · PDBe 5WHQ · UniProt Q8X182
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