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X-ray structure of MPS1 in complex with compound 16

Analyse X-ray structure of MPS1 in complex with compound 16 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6TN9
Type: protein
Length: 259 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: NN5
Pockets: 1 · best druggability 0.60

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	259	37% helix, 20% strand	P33981

Ligands and binding sites

NN5 · [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2, 4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone · 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.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	332	0.60	0.77	32	NN5

Compared structures

6TN9 · X-ray structure of MPS1 in complex with compound 16 · 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 6TN9 · PDBe 6TN9 · UniProt P33981

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