Research workbench
IRE1 complexed with CDK1/2 inhibitor III
Analyse IRE1 complexed with CDK1/2 inhibitor III in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3LJ1
- 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
- DKI
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 14% 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 | 45% helix, 14% strand | P32361 |
Ligands and binding sites
- DKI · 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1110 | 0.74 | 0.77 | 110 | DKI |
| 2 | 102 | 0.46 | 0.79 | 19 | empty |
| 3 | 105 | 0.44 | 0.78 | 21 | empty |
| 4 | 81 | 0.42 | 0.79 | 19 | empty |
| 5 | 61 | 0.36 | 0.78 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 567 Ų buried · 5 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 3LJ1 · PDBe 3LJ1 · UniProt P32361
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