MolNFT v1 · #151681 · protein
IRE1 KINASE/RNASE in complex with IMIDAZO[1,2-B]PYRIDAZIN-8-amine compound 33
6HV0 · SERINE/THREONINE-protein KINASE/ENDORIBONUCLEASE IRE1: “IRE1 KINASE/RNASE in complex with IMIDAZO[1,2-B]PYRIDAZIN-8-amine compound 33”. X-ray diffraction, 1 ligand (GUK), 7 pockets (best druggability 0.70). MolNFT v1 #151681 on…
- PDB
- 6HV0
- Type
- protein
- Length
- 377 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
- GUK
- Pockets
- 7 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 16% 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 | 377 | 38% helix, 16% strand | O75460 |
Ligands and binding sites
- GUK · 6-chloranyl-3-(2~{H}-indazol-5-yl)-~{N}-propan-2-yl-imidazo[1,2-b]pyridazin-8-amine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 163 | 0.70 | 0.89 | 26 | GUK |
| 2 | 109 | 0.50 | 0.81 | 28 | empty |
| 3 | 95 | 0.47 | 0.80 | 16 | empty |
| 4 | 125 | 0.42 | 0.76 | 25 | empty |
| 5 | 66 | 0.34 | 0.76 | 18 | empty |
Compared structures
- 6HV0 · IRE1 kinase/RNase in complex with imidazo[1,2-b]pyridazin-8-amine compound 33 · 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 0.90
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 6HV0 · PDBe 6HV0 · UniProt O75460
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