MolNFT v1 · #87546 · protein

Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1

4C4J · Dual specificity protein kinase ttk: “Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1”. X-ray diffraction, 1 ligand (X21), 1 pocket (best druggability 0.73). MolNFT v1 #87546 on…

PDB: 4C4J
Type: protein
Length: 262 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: X21
Pockets: 1 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	262	35% helix, 21% strand	P33981

Ligands and binding sites

X21 · tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate · 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	270	0.73	0.87	38	X21

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

4C4J · Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic… · 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 4C4J · PDBe 4C4J · UniProt P33981

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