MolNFT v1 · #181293 · protein
Structure of human MPS1 (ttk) covalently bound to rms-07 inhibitor
7LQD · Dual specificity protein kinase ttk or monopolar spindle 1…: “Structure of human MPS1 (ttk) covalently bound to rms-07 inhibitor”. X-ray diffraction, 2 ligands (YB4, TOE), 2 pockets (best druggability 0.69). MolNFT v1 #181293 on…
- PDB
- 7LQD
- Type
- protein
- Length
- 269 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dual specificity protein kinase ttk or monopolar spindle 1 kinase
- EC
- 2.7.12.1
- Ligands
- YB4, TOE
- Pockets
- 2 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dual specificity protein kinase ttk or monopolar spindle 1 kinase (EC 2.7.12.1) | protein | 269 | 38% helix, 20% strand | — |
Ligands and binding sites
- YB4 · ~{N}-(2,6-diethylphenyl)-2-[[4-(4-methylpiperazin-1-yl)-2-(propanoylamino)phenyl]amino]-5,6-dihydropyrimido[4,5-e]indolizine-7-carboxamide · ligand · chains A
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · chains A
- GOL · Glycerol · additive · 5 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 495 | 0.69 | 0.79 | 42 | YB4, GOL, TOE |
| 2 | 51 | 0.27 | 0.74 | 13 | empty |
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 7LQD · Structure of Human MPS1 (TTK) covalently bound to RMS-07 inhibitor · 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
- Elsewhere: RCSB PDB 7LQD · PDBe 7LQD
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