MolNFT v1 · #87542 · protein
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
4C4F · Dual specificity protein kinase ttk: “Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1”. X-ray diffraction, 1 ligand (7CE), 1 pocket (best druggability 0.70). MolNFT v1 #87542 on…
- PDB
- 4C4F
- 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
- 7CE
- Pockets
- 1 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 255 | 39% helix, 20% strand | P33981 |
Ligands and binding sites
- 7CE · N-(2-methoxyphenyl)-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine · ligand · chains A
- 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 3 copies · chains A
- EDO · 1,2-ethanediol · additive · 3 copies · 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 | 478 | 0.70 | 0.80 | 44 | 7PE, 7CE |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 4C4F · Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic… · 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 4C4F · PDBe 4C4F · UniProt P33981
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