MolNFT v1 · #82743 · protein
Crystal structure of human apoptosis signal-regulating kinase 1 (ASK1) with imidazopyridine inhibitor
3VW6 · Mitogen-activated protein kinase kinase kinase 5: “Crystal structure of human apoptosis signal-regulating kinase 1 (ASK1) with imidazopyridine inhibitor”. X-ray diffraction, 1 ligand (IM6), 4 pockets (best druggability 0.60). MolNFT…
- PDB
- 3VW6
- Type
- protein
- Length
- 508 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mitogen-activated protein kinase kinase kinase 5
- EC
- 2.7.11.25
- UniProt
- Q99683
- Ligands
- IM6
- Pockets
- 4 · best druggability 0.60
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 255 | 40% helix, 20% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 253 | 40% helix, 20% strand | Q99683 |
Ligands and binding sites
- IM6 · 4-tert-butyl-N-[6-(1H-imidazol-1-yl)imidazo[1,2-a]pyridin-2-yl]benzamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 161 | 0.60 | 0.83 | 24 | IM6 |
| 2 | 189 | 0.60 | 0.82 | 31 | IM6 |
| 3 | 136 | 0.47 | 0.77 | 22 | empty |
| 4 | 54 | 0.35 | 0.79 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 588 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3VW6 · Crystal structure of human apoptosis signal-regulating kinase 1 (ASK1) with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q99683 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 5… · a predicted model of the same protein · chain A against A, TM-score 1.00
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 Q99683
- Elsewhere: RCSB PDB 3VW6 · PDBe 3VW6 · UniProt Q99683
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