Crystal structure of nematode family I CHITINASE,CECHT1, in complex with dihydropyrrolopyrazol-6-one derivate 1

Structure

x-ray diffraction · 1 distinct chain · 36% helix, 22% strand (DSSP).

Ligands and binding sites

• EAF · (4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one · ligand · chains A
• BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol · additive · chains A
• GOL · Glycerol · 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.

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

• 6LE8 · Crystal structure of nematode family I chitinase,CeCht1, in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
• Q11174 · AlphaFold monomer V2.0 prediction for probable endochitinase (Q11174) · a predicted model of the same protein · 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 Q11174
• Elsewhere: RCSB PDB 6LE8 · PDBe 6LE8 · UniProt Q11174