MolNFT v1 · #150765 · protein
Introduction of a methyl group curbs metabolism of PYRIDO[3,4- D]PYRIMIDINE MPS1 inhibitors and enables the discovery of the phase 1 clinical candidate BOS172722.
6H3K · Dual specificity protein kinase ttk: “Introduction of a methyl group curbs metabolism of PYRIDO[3,4- D]PYRIMIDINE MPS1 inhibitors and enables the…”. X-ray diffraction, 1 ligand (FMW), 1 pocket (best druggability 0.77). MolNFT v1…
- PDB
- 6H3K
- Type
- protein
- Length
- 257 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
- FMW
- Pockets
- 1 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 257 | 36% helix, 21% strand | P33981 |
Ligands and binding sites
- FMW · ~{N}8-(2,2-dimethylpropyl)-~{N}2-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-methyl-pyrido[3,4-d]pyrimidine-2,8-diamine · ligand · chains A
- 7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · 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 | 275 | 0.77 | 0.89 | 34 | FMW |
Compared structures
- 6H3K · Introduction of a methyl group curbs metabolism of pyrido[3,4-d]pyrimidine MPS1… · 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 6H3K · PDBe 6H3K · UniProt P33981
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