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Scaffold focused virtual screening: prospective application to the discovery of ttk inhibitor

Analyse Scaffold focused virtual screening: prospective application to the discovery of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4BI2
Type: protein
Length: 253 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: ZO8
Pockets: 1 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity protein kinase ttk (EC 2.7.12.1)	protein	253	38% helix, 20% strand	P33981

Ligands and binding sites

ZO8 · thieno[2,3-c][2,7]naphthyridine · ligand · chains A
EDO · 1,2-ethanediol · additive · 2 copies · chains A
7PE · 2-(2-(2-(2-(2-(2-ethoxyethoxy)ethoxy)ethoxy)ethoxy) ethoxy)ethanol · additive · 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	448	0.68	0.80	42	EDO, 7PE, ZO8

Compared structures

4BI2 · Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK… · 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 4BI2 · PDBe 4BI2 · UniProt P33981

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