MolNFT v1 · #70388 · protein
IRE1 complexed with ADP and quercetin
3LJ0 · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “IRE1 complexed with ADP and quercetin”. X-ray diffraction, 4 ligands (ADP, QUE, MG), 12 pockets (best druggability 0.79). MolNFT v1 #70388 on GenesisL1: 3D structure, binding…
- PDB
- 3LJ0
- Type
- protein
- Length
- 809 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
- ADP, QUE, MG, SR
- Pockets
- 12 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 407 | 46% helix, 13% strand | P32361 |
| B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 402 | 46% helix, 13% strand | P32361 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- QUE · 3,5,7,3',4'-pentahydroxyflavone · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SR · Strontium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 920 | 0.79 | 0.81 | 83 | QUE |
| 2 | 274 | 0.64 | 0.81 | 31 | MG, SR, ADP |
| 3 | 298 | 0.63 | 0.80 | 35 | MG, SR, ADP |
| 4 | 163 | 0.60 | 0.83 | 19 | empty |
| 5 | 163 | 0.59 | 0.82 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1995 Ų buried · 40 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 3LJ0 · PDBe 3LJ0 · UniProt P32361
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