MolNFT v1 · #111259 · protein

Crystal structure of DYRK1A in complex with 10-chloro-substituted 11H- INDOLO[3,2-C]QUINOLONE-6-carboxylic acid inhibitor 5S

4YLK · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Crystal structure of DYRK1A in complex with 10-chloro-substituted 11H- INDOLO[3,2-C]QUINOLONE-6-carboxylic…”. X-ray diffraction, 3 ligands (4E2, SO4, IOD), 3 pockets…

PDB: 4YLK
Type: protein
Length: 342 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dual specificity tyrosine-phosphorylation-regulated kinase 1A
EC: 2.7.12.1
UniProt: Q13627
Ligands: 4E2, SO4, IOD
Pockets: 3 · best druggability 0.63

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1)	protein	342	37% helix, 18% strand	Q13627

Ligands and binding sites

4E2 · 10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid · ligand · chains A
SO4 · Sulfate ion · ion · 6 copies · chains A
IOD · Iodide ion · ion · chains A
EDO · 1,2-ethanediol · additive · 12 copies · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	266	0.63	0.81	33	4E2, IOD
2	72	0.43	0.81	17	empty
3	51	0.33	0.77	16	EDO

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

4YLK · Crystal structure of DYRK1A in complex with 10-Chloro-substituted… · the same entry in another collection · chain A against A, TM-score 1.00
Q13627 · AlphaFold monomer V2.0 prediction for dual specificity tyrosine… · a predicted model of the same protein · chain A against A, TM-score 0.99

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 Q13627
Elsewhere: RCSB PDB 4YLK · PDBe 4YLK · UniProt Q13627

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