MolNFT v1 · #113761 · protein
Naturally occurring mutations in the MPS1 gene predispose cells to kinase inhibitor drug resistance.
5AP0 · Dual specificity protein kinase ttk: “Naturally occurring mutations in the MPS1 gene predispose cells to kinase inhibitor drug resistance.”. X-ray diffraction, 1 ligand (AU5), 1 pocket (best druggability 0.67). MolNFT v1 #113761 on…
- PDB
- 5AP0
- 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
- AU5
- Pockets
- 1 · best druggability 0.67
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk (EC 2.7.12.1) | protein | 255 | 38% helix, 21% strand | P33981 |
Ligands and binding sites
- AU5 · 9-cyclopentyl-2-[[2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]-phenyl]amino]-7-methyl-7,9-dihydro-8H-purin-8-one · ligand · chains A
- EDO · 1,2-ethanediol · additive · 13 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 3 copies · chains A
- P4C · O-acetaldehydyl-hexaethylene glycol · additive · 2 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 | 423 | 0.67 | 0.80 | 41 | AU5, P4C |
Modifications
Observed in the structure: 1 modified (phosphorylation).
Compared structures
- 5AP0 · Naturally Occurring Mutations in the MPS1 Gene Predispose Cells to Kinase Inhibitor Drug… · 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 5AP0 · PDBe 5AP0 · UniProt P33981
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