MolNFT v1 · #168039 · protein
Structure of unphosphorylated human IRE1 bound to G-9807
6W3K · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “Structure of unphosphorylated human IRE1 bound to G-9807”. X-ray diffraction, 1 ligand (SJS), 3 pockets (best druggability 0.69). MolNFT v1 #168039 on GenesisL1: 3D structure…
- PDB
- 6W3K
- Type
- protein
- Length
- 398 residues
- Chains
- 1
- 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
- SJS
- Pockets
- 3 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 44% 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 | 398 | 44% helix, 14% strand | O75460 |
Ligands and binding sites
- SJS · 4-[5-[2,6-bis(fluoranyl)phenyl]-2~{H}-pyrazolo[3,4-b]pyridin-3-yl]-2-(4-oxidanylpiperidin-1-yl)-1~{H}-pyrimidin-6-one · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 344 | 0.69 | 0.82 | 37 | SJS |
| 2 | 233 | 0.53 | 0.76 | 28 | empty |
| 3 | 68 | 0.31 | 0.75 | 19 | empty |
Compared structures
- 6W3K · Structure of unphosphorylated human IRE1 bound to G-9807 · 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 0.99
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 6W3K · PDBe 6W3K · UniProt O75460
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