Pkg I'S carboyl terminal cyclic nucleotide binding domain (cnb-B) in a complex with 8-pcpt-cgmp

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 31% 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 · 2 copies · chains A, B
• NA · Sodium ion · metal · 2 copies · chains A, B
• CA · Calcium ion · metal · chains B
• EDO · 1,2-ethanediol · additive · 8 copies · chains A, B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 167 Ų buried · 10 hydrogen bonds · protein-protein

Compared structures

• 5J48 · PKG I's Carboyl Terminal Cyclic Nucleotide Binding Domain (CNB-B) in a complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• Q13976 · AlphaFold monomer V2.0 prediction for cgmp-dependent protein kinase 1 (Q13976) · 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 Q13976
• Elsewhere: RCSB PDB 5J48 · PDBe 5J48 · UniProt Q13976