GL1X · GenesisL1 explorer

Research workbench

Crystal structure of human MPS1 catalytic domain in complex with 6- ((3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-YL)PHENYL)AMINO)-2- (CYCLOHEXYLAMINO)NICOTINONITRILE

Analyse Crystal structure of human MPS1 catalytic domain in complex with 6… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3WYX
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
O38, IOD
Pockets
1 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ADual specificity protein kinase ttk (EC 2.7.12.1)protein25836% helix, 21% strandP33981

Ligands and binding sites

  • O38 · 6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile · ligand · chains A
  • IOD · Iodide ion · ion · 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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13400.740.8554O38

Compared structures

  • 3WYX · 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 0.98

Analyse

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.