Joint X-RAY/NEUTRON structure of pkg II cnb-B domain in complex with 8-pcpt-cgmp

Structure

x-ray diffraction; neutron diffraction · 1 distinct chain · 42% helix, 27% strand (DSSP).

Ligands and binding sites

• 6FW · 2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2s,4ar,6r,7r, 7AS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one · ligand · chains A
• SR · Strontium ion · metal · chains A
• MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 6BQ8 · Joint X-ray/neutron structure of PKG II CNB-B domain in complex with 8-pCPT-cGMP · the same entry in another collection · chain A against A, TM-score 1.00
• Q13237 · AlphaFold monomer V2.0 prediction for cgmp-dependent protein kinase 2 (Q13237) · a predicted model of the same protein · chain A against A, TM-score 0.81

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 Q13237
• Elsewhere: RCSB PDB 6BQ8 · PDBe 6BQ8 · UniProt Q13237