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MolNFT v1 · #163386 · protein

Crystal structure of DYRK1A with small molecule inhibitor

6S1I: “Crystal structure of DYRK1A with small molecule inhibitor”. X-ray diffraction, 2 ligands (KR8, SO4). MolNFT v1 #163386 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
6S1I
Type
protein
Length
1,384 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
UniProt
Q13627
Ligands
KR8, SO4

Structure

x-ray diffraction · 4 distinct chains.

ChainMoleculeTypeResiduesSecondary structureUniProt
A—protein347—Q13627
B—protein346—Q13627
C—protein345—Q13627
D—protein346—Q13627

Ligands and binding sites

  • KR8 · ~{N}-methyl-~{N}-phenyl-4-pyrazolo[1,5-b]pyridazin-3-yl-pyrimidin-2-amine · ligand · 4 copies · chains A, B, C, D
  • SO4 · Sulfate ion · ion · 7 copies · chains A, B, C, D
  • PG4 · Tetraethylene glycol · additive · 5 copies · chains A, B, C

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

Compared structures

  • 6S1I · Crystal Structure of DYRK1A with small molecule inhibitor · the same entry in another collection · chain D against D, TM-score 1.00
  • Q13627 · AlphaFold monomer V2.0 prediction for dual specificity tyrosine… · a predicted model of the same protein · chain C against A, TM-score 0.99

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