MolNFT v1 · #83988 · protein
Crystal structure of human MPS1 catalytic domain in complex with 4-(6- (cyclohexylamino)-8-(((tetrahydro-2H-pyran-4-YL)METHYL)AMINO) IMIDAZO[1,2-B]PYRIDAZIN-3-yl)-N-cyclopropylbenzamide
3WZJ · Dual specificity protein kinase ttk: “Crystal structure of human MPS1 catalytic domain in complex with 4-(6…”. X-ray diffraction, 1 ligand (O43), 1 pocket (best druggability 0.75). MolNFT v1 #83988 on GenesisL1: 3D structure…
- PDB
- 3WZJ
- 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
- O43
- Pockets
- 1 · best druggability 0.75
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
- O43 · 4-{6-(cyclohexylamino)-8-[(tetrahydro-2H-pyran-4-ylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}-N-cyclopropylbenzamide · ligand · 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 | 269 | 0.75 | 0.88 | 33 | O43 |
Compared structures
- 3WZJ · CRYSTAL STRUCTURE OF HUMAN MPS1 CATALYTIC DOMAIN IN COMPLEX WITH… · the same entry in another collection · chain A against A, TM-score 1.00
- P33981 · AlphaFold monomer V2.0 prediction for dual specificity protein kinase ttk (P33981) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 3WZJ · PDBe 3WZJ · UniProt P33981
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