MolNFT v1 · #117761 · protein
Rapid discovery of PYRIDO[3,4-D]PYRIMIDINE inhibitors of monopolar spindle kinase 1 (MPS1) using a structure-based hydridization approach
5EHY · Dual specificity protein kinase ttk: “Rapid discovery of PYRIDO[3,4-D]PYRIMIDINE inhibitors of monopolar spindle kinase 1 (MPS1) using a…”. X-ray diffraction, 1 ligand (5O4), 1 pocket (best druggability 0.66). MolNFT v1 #117761 on…
- PDB
- 5EHY
- Type
- protein
- Length
- 255 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase ttk
- EC
- 2.7.12.1
- UniProt
- P33981
- Ligands
- 5O4
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 255 | 37% helix, 21% strand | P33981 |
Ligands and binding sites
- 5O4 · 4-(furan-3-yl)-3-phenyl-2~{H}-pyrazolo[4,3-c]pyridine · ligand · chains A
- 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 7 copies · chains A
- EDO · 1,2-ethanediol · additive · 5 copies · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.66 | 0.79 | 41 | 7PE, 5O4 |
Compared structures
- 5EHY · Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1… · 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 P33981
- Elsewhere: RCSB PDB 5EHY · PDBe 5EHY · UniProt P33981
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