Human protein kinase C theta in complex with ligand compound 11A (6- [(1,3-dimethyl-azetidin-3-yl)-methyl-amino]-4(R)-methyl-7-phenyl-2, 10-dihydro-9-oxa-1,2,4A-triaza-phenanthren-3-one)

Structure

x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).

Ligands and binding sites

• 3L0 · (1R)-9-[(1,3-dimethylazetidin-3-yl)(methyl)amino]-1-methyl-8-phenyl-3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one · ligand · 2 copies · chains A, B
• NA · Sodium ion · metal · chains A
• EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 845 Ų buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (phosphorylation).

Compared structures

• 4RA5 · Human Protein Kinase C THETA IN COMPLEX WITH LIGAND COMPOUND 11a… · the same entry in another collection · chain A against A, TM-score 1.00
• Q04759 · AlphaFold monomer V2.0 prediction for protein kinase C theta type (Q04759) · 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 Q04759
• Elsewhere: RCSB PDB 4RA5 · PDBe 4RA5 · UniProt Q04759