MolNFT v1 · #179188 · protein

Structure of TTBK1 kinase domain in complex with compound 18

7JXY · Tau-tubulin kinase 1: “Structure of TTBK1 kinase domain in complex with compound 18”. X-ray diffraction, 1 ligand (VSY), 3 pockets (best druggability 0.75). MolNFT v1 #179188 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 7JXY
Type: protein
Length: 578 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tau-tubulin kinase 1
EC: 2.7.11.1
UniProt: Q5TCY1
Ligands: VSY
Pockets: 3 · best druggability 0.75

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tau-tubulin kinase 1 (EC 2.7.11.1)	protein	290	38% helix, 18% strand	Q5TCY1
B	Tau-tubulin kinase 1 (EC 2.7.11.1)	protein	288	35% helix, 17% strand	Q5TCY1

Ligands and binding sites

VSY · (3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1037	0.75	0.78	89	empty
2	255	0.68	0.84	36	VSY
3	244	0.65	0.82	38	VSY

Interfaces

1 interface between chains.

A–B · 305 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

7JXY · Structure of TTBK1 kinase domain in complex with Compound 18 · the same entry in another collection · chain A against A, TM-score 1.00
Q5TCY1 · AlphaFold monomer V2.0 prediction for tau-tubulin kinase 1 (Q5TCY1) · a predicted model of the same protein · chain B against A, TM-score 0.98

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 Q5TCY1
Elsewhere: RCSB PDB 7JXY · PDBe 7JXY · UniProt Q5TCY1

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