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Crystal structure of human MPS1 catalytic domain in complex with 4- [(4-amino-5-cyano-6-ethoxypyridin-2- YL)AMINO]BENZAMIDE
Analyse Crystal structure of human MPS1 catalytic domain in complex with 4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3VQU
- Type
- protein
- Length
- 258 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
- O22, IOD
- Pockets
- 2 · best druggability 0.77
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 | 258 | 38% helix, 21% strand | P33981 |
Ligands and binding sites
- O22 · 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide · ligand · chains A
- IOD · Iodide ion · ion · 8 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 | 220 | 0.77 | 0.91 | 37 | O22 |
| 2 | 57 | 0.32 | 0.77 | 20 | empty |
Compared structures
- 3VQU · 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 3VQU · PDBe 3VQU · UniProt P33981
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