Research workbench
Crystal structure of isoniazid bound katg catalase peroxidase from synechococcus elongatus PCC7942
Analyse Crystal structure of isoniazid bound katg catalase peroxidase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3WXO
- Type
- protein
- Length
- 710 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- Q31MN3
- Ligands
- NIZ, HEM, NA
- Pockets
- 8 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Catalase-peroxidase (EC 1.11.1.21) | protein | 710 | 45% helix, 8% strand | Q31MN3 |
Ligands and binding sites
- NIZ · pyridine-4-carbohydrazide · ligand · 3 copies · chains A
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- NA · Sodium ion · metal · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 581 | 0.82 | 0.87 | 81 | HEM, NIZ |
| 2 | 623 | 0.70 | 0.78 | 64 | empty |
| 3 | 414 | 0.63 | 0.77 | 33 | empty |
| 4 | 92 | 0.57 | 0.86 | 29 | empty |
| 5 | 75 | 0.37 | 0.78 | 19 | empty |
Compared structures
- 3WXO · Crystal structure of isoniazid bound KatG catalase peroxidase from Synechococcus… · the same entry in another collection · chain A against A, TM-score 1.00
- Q31MN3 · AlphaFold monomer V2.0 prediction for catalase-peroxidase (Q31MN3) · 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 Q31MN3
- Elsewhere: RCSB PDB 3WXO · PDBe 3WXO · UniProt Q31MN3
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