CDK8-cycc in complex with 8-[3-chloro-5-(1-methyl-2,2-dioxo-2, 3- dihydro-1H-2L6-BENZO[C]ISOTHIAZOL-5-yl)-pyridin- 4-yl]-1-oxa-3,8- diaza-SPIRO[4.5]DECAN-2-one

Structure

x-ray diffraction · 2 distinct chains · 52% helix, 8% strand (DSSP).

Ligands and binding sites

• 5Y6 · 8-[3-chloranyl-5-[1-methyl-2,2-bis(oxidanylidene)-3~{H}-2,1-benzothiazol-5-yl]pyridin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one · ligand · chains A
• FMT · Formic acid · additive · 4 copies · chains A, B
• DMS · Dimethyl sulfoxide · additive · chains A
• EDO · 1,2-ethanediol · additive · chains A

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

Pockets

10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1943 Ų buried · 23 hydrogen bonds · protein-protein

Compared structures

• 5HBE · CDK8-CYCC IN COMPLEX WITH 8-[3-Chloro-5-(1-methyl-2,2-dioxo-2… · the same entry in another collection · chain A against A, TM-score 1.00
• P24863 · AlphaFold monomer V2.0 prediction for cyclin-C (P24863) · a predicted model of the same protein · chain B against A, TM-score 0.99
• 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

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 5HBE · PDBe 5HBE · UniProt P49336 · UniProt P24863