MolNFT v1 · #70390 · protein
IRE1 complexed with JAK inhibitor I
3LJ2 · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “IRE1 complexed with JAK inhibitor I”. X-ray diffraction, 1 ligand (IZA), 8 pockets (best druggability 0.70). MolNFT v1 #70390 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3LJ2
- Type
- protein
- Length
- 814 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1
- EC
- 2.7.11.1, 3.1.26.-
- UniProt
- P32361
- Ligands
- IZA
- Pockets
- 8 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 407 | 46% helix, 13% strand | P32361 |
Ligands and binding sites
- IZA · 2-tert-butyl-9-fluoro-3,6-dihydro-7H-benz[h]-imidaz[4,5-f]isoquinoline-7-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 745 | 0.70 | 0.77 | 79 | IZA |
| 2 | 307 | 0.65 | 0.81 | 35 | IZA |
| 3 | 66 | 0.42 | 0.80 | 14 | empty |
| 4 | 62 | 0.35 | 0.78 | 16 | empty |
| 5 | 55 | 0.31 | 0.76 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 563 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 modified (phosphorylation).
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 P32361
- Elsewhere: RCSB PDB 3LJ2 · PDBe 3LJ2 · UniProt P32361
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