MolNFT v1 · #88453 · protein

MPS1 kinase with 3-aminopyridin-2-one inhibitors

4CVA · Dual specificity protein kinase ttk: “MPS1 kinase with 3-aminopyridin-2-one inhibitors”. X-ray diffraction, 1 ligand (WBI), 1 pocket (best druggability 0.62). MolNFT v1 #88453 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4CVA
Type: protein
Length: 255 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: WBI
Pockets: 1 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	255	39% helix, 19% strand	P33981

Ligands and binding sites

WBI · N-(6-oxo-1,6-dihydro-3,4'-bipyridin-5-yl)-4-(piperidin-1-yl)benzamide · ligand · chains A
DMS · Dimethyl sulfoxide · additive · 2 copies · chains A
EDO · 1,2-ethanediol · additive · 2 copies · 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	310	0.62	0.79	32	WBI

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

4CVA · MPS1 kinase with 3-aminopyridin-2-one inhibitors · 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 4CVA · PDBe 4CVA · UniProt P33981

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