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MolNFT v1 · #142346 · protein

Crystal structure of human DYRK1A in complex with compound 14

6A1F · Dual specificity tyrosine-phosphorylation-regulated kinase…: “Crystal structure of human DYRK1A in complex with compound 14”. X-ray diffraction, 2 ligands (9OF, SO4), 2 pockets (best druggability 0.61). MolNFT v1 #142346 on…

PDB
6A1F
Type
protein
Length
346 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
9OF, SO4
Pockets
2 · best druggability 0.61

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 18% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ADual specificity tyrosine-phosphorylation-regulated kinase 1A (EC 2.7.12.1)protein34636% helix, 18% strandQ13627

Ligands and binding sites

  • 9OF · 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine · ligand · chains A
  • SO4 · Sulfate ion · ion · 6 copies · chains A
  • PGE · Triethylene glycol · additive · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12590.610.80259OF, PGE
2630.400.8018empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

  • 6A1F · Crystal structure of human DYRK1A in complex with compound 14 · 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

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