MolNFT v1 · #182531 · protein
ASK1 bound to compound 3
7MU7 · Mitogen-activated protein kinase kinase kinase 5: “ASK1 bound to compound 3”. X-ray diffraction, 1 ligand (RFG), 4 pockets (best druggability 0.63). MolNFT v1 #182531 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7MU7
- Type
- protein
- Length
- 523 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
- RFG
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 263 | 40% helix, 21% strand | Q99683 |
| B | Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25) | protein | 260 | 40% helix, 22% strand | Q99683 |
Ligands and binding sites
- RFG · 3-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 3 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 453 | 0.63 | 0.77 | 54 | empty |
| 2 | 164 | 0.62 | 0.84 | 26 | RFG |
| 3 | 177 | 0.61 | 0.83 | 25 | RFG |
| 4 | 64 | 0.52 | 0.87 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 169 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 7MU7 · Ask1 bound to compound 3 · the same entry in another collection · 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 7MU7 · PDBe 7MU7 · UniProt Q99683
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.