Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-1039

Structure

x-ray diffraction · 1 distinct chain.

Ligands and binding sites

• GAI · Guanidine · ligand · 4 copies · chains A, B
• K1Q · 3-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-fluorophenyl)ethyl]prop-2-ynamide · ligand · 2 copies · chains A, B
• ZN · Zinc ion · metal · 2 copies · chains A, B
• MG · Magnesium ion · metal · 2 copies · chains A, B
• GOL · Glycerol · additive · 3 copies · chains A, B
• FMT · Formic acid · additive · chains A

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

Compared structures

• 6RFW · Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1039 · the same entry in another collection · chain A against A, TM-score 1.00

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 Q8WQX9
• Elsewhere: RCSB PDB 6RFW · PDBe 6RFW · UniProt Q8WQX9