MolNFT v1 · #165203 · protein

X-ray structure of MPS1 in complex with compound 79

6TND · Dual specificity protein kinase ttk: “X-ray structure of MPS1 in complex with compound 79”. X-ray diffraction, 1 ligand (8RH), 1 pocket (best druggability 0.73). MolNFT v1 #165203 on GenesisL1: 3D structure, binding sites and…

PDB: 6TND
Type: protein
Length: 254 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: 8RH
Pockets: 1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	254	40% helix, 22% strand	P33981

Ligands and binding sites

8RH · Bay 1217389 · 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	289	0.73	0.86	42	8RH

Compared structures

6TND · X-ray structure of MPS1 in complex with compound 79 · 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 6TND · PDBe 6TND · UniProt P33981

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