CDK8-cycc in complex with 5-{5-chloro-4-[1-(2-methoxy-ethyl)-1,8- diaza-SPIRO[4.5]DEC-8-yl]-pyridin-3-yl}-1-methyl-1,3-dihydro- BENZO[C]ISOTHIAZOLE 2,2-dioxide

Structure

x-ray diffraction · 2 distinct chains · 50% helix, 8% strand (DSSP).

Ligands and binding sites

• 5Y7 · 5-[5-chloranyl-4-[1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-8-yl]pyridin-3-yl]-1-methyl-3~{H}-2,1-benzothiazole 2,2-dioxide · ligand · chains A
• FMT · Formic acid · additive · 3 copies · chains A, B
• EDO · 1,2-ethanediol · additive · chains A

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

Pockets

12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1900 Ų buried · 25 hydrogen bonds · protein-protein

Compared structures

• 5HBH · CDK8-CYCC IN COMPLEX WITH 5-{5-Chloro-4-[1-(2-methoxy-ethyl)-1,8-diaza-spiro[4.5]dec-8-yl]… · the same entry in another collection · chain A against A, TM-score 1.00
• P49336 · AlphaFold monomer V2.0 prediction for cyclin-dependent kinase 8 (P49336) · a predicted model of the same protein · chain A against A, TM-score 0.98
• P24863 · AlphaFold monomer V2.0 prediction for cyclin-C (P24863) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P49336
• Every structure of UniProt P24863
• Elsewhere: RCSB PDB 5HBH · PDBe 5HBH · UniProt P49336 · UniProt P24863