MolNFT v1 · #172942 · protein

Structure of DYRK1A in complex with compound 5

7AJ4 · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Structure of DYRK1A in complex with compound 5”. X-ray diffraction, 2 ligands (RHZ, CL), 4 pockets (best druggability 0.64). MolNFT v1 #172942 on GenesisL1: 3D structure…

PDB: 7AJ4
Type: protein
Length: 329 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: RHZ, CL
Pockets: 4 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 37% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Dual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1)	protein	329	37% helix, 19% strand	Q13627

Ligands and binding sites

RHZ · 4-(4-chloranyl-3-methoxy-phenyl)pyridin-2-amine · ligand · chains A
CL · Chloride ion · ion · 2 copies · chains A

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

Pockets

4 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	210	0.64	0.83	25	RHZ
2	146	0.46	0.77	30	CL
3	77	0.42	0.79	18	empty
4	58	0.29	0.74	16	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

7AJ4 · Structure of DYRK1A in complex with compound 5 · 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 0.98

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 Q13627
Elsewhere: RCSB PDB 7AJ4 · PDBe 7AJ4 · UniProt Q13627

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