Research workbench
Pseudomanas exotoxin a in complex with the PJ34 inhibitor
Analyse Pseudomanas exotoxin a in complex with the PJ34 inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1XK9
- Type
- protein
- Length
- 402 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Exotoxin a
- EC
- 2.4.2.36
- UniProt
- P11439
- Ligands
- P34
- Pockets
- 2 · best druggability 0.47
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Exotoxin a (EC 2.4.2.36) | protein | 204 | 26% helix, 21% strand | P11439 |
| B | Exotoxin a (EC 2.4.2.36) | protein | 198 | 27% helix, 22% strand | P11439 |
Ligands and binding sites
- P34 · N~2~,N~2~-dimethyl-N~1~-(6-oxo-5,6-dihydrophenanthridin-2-yl)glycinamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 199 | 0.47 | 0.75 | 27 | P34 |
| 2 | 133 | 0.42 | 0.75 | 25 | P34 |
Interfaces
1 interface between chains.
- A–B · 300 Ų buried · 2 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 P11439
- Elsewhere: RCSB PDB 1XK9 · PDBe 1XK9 · UniProt P11439
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