MolNFT v1 · #168033 · protein
Structure of phosphorylated IRE1 in complex with G-0701
6W3E · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Structure of phosphorylated IRE1 in complex with G-0701”. X-ray diffraction, 1 ligand (SJV), 10 pockets (best druggability 0.72). MolNFT v1 #168033 on GenesisL1: 3D structure…
- PDB
- 6W3E
- Type
- protein
- Length
- 755 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
- O75460
- Ligands
- SJV
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 14% 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 | 366 | 47% helix, 14% strand | O75460 |
| B | SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1 (EC 2.7.11.1, 3.1.26.-) | protein | 389 | 46% helix, 14% strand | O75460 |
Ligands and binding sites
- SJV · methyl ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]carbamate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 974 | 0.72 | 0.76 | 72 | empty |
| 2 | 498 | 0.71 | 0.80 | 38 | SJV |
| 3 | 394 | 0.69 | 0.81 | 38 | SJV |
| 4 | 311 | 0.65 | 0.80 | 39 | empty |
| 5 | 105 | 0.62 | 0.87 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 2137 Ų buried · 52 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (phosphorylation).
Compared structures
- 6W3E · Structure of phosphorylated IRE1 in complex with G-0701 · the same entry in another collection · chain A against A, TM-score 1.00
- O75460 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE… · a predicted model of the same protein · chain A against A, TM-score 0.97
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 O75460
- Elsewhere: RCSB PDB 6W3E · PDBe 6W3E · UniProt O75460
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