› 8gmd

X-ray diffraction
2.2Å resolution

CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 COMPLEXED WITH (5P)-3-({(8R)-5-[(4-aminopiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-[2-(propan-2-yl)-2H-tetrazol-5-yl]phenol

Released:
DOI: 10.2210/pdb8gmd/pdb
PDB entry 8gmd coloured by chain, front view.
PDB entry 8gmd coloured by chain, side view.
PDB entry 8gmd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Dzierba CD, Dasgupta B, Karageorge G, Kostich W, Hamman B, Allen J, Esposito KM, Padmanabha R, Grace J, Lentz K, Morrison J, Morgan D, Easton A, Bourin C, Browning MR, Rajamani R, Good A, Parker DD, Muckelbauer JK, Khan J, Camac D, Ghosh K, Halan V, Lippy JS, Santone KS, Denton RR, Westphal R, Bristow LJ, Conway CM, Bronson JJ, Macor JE
OpenAccess logo Med Chem Res 1-7 (2023)
PMID: 37362320

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-173717 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
AP2-associated protein kinase 1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 318 amino acids
Theoretical weight: 36.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q2M2I8 (Residues: 26-330; Coverage: 32%)
Gene names: AAK1, KIAA1048
Sequence domains: Protein kinase domain

Ligands and Environments

2 bound ligands:
Ligand ZRR 2 x ZRR
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P41212
Unit cell:
a: 75.09Å b: 75.09Å c: 315.27Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.233 0.232 0.25
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 mention without citation

Discovery of pyrrolo[2,1-f][1,2,4]triazine-based inhibitors of adaptor protein 2-associated kinase 1 for the treatment of pain.
Dzierba et al. (2023)